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CAS 219921-94-5
Also known as: 219921-94-5, Repaglinide related compound a, (s)-3-methyl-1-(2-piperidinophenyl)butylamine n-acetyl-l-glutamate, (s,s')-3-methyl-1-(2-piperidinophenyl)butylamine, n-acetyl-glutamate salt, 1u5q8kd140, (s)-3-methyl-1-(2-piperidinophenyl)butylamine n-acetylglutamate salt
Molecular Formula
C23H37N3O5
Molecular Weight
435.6  g/mol
InChI Key
YPDMBMNFFPWTOV-NXMISADUSA-N
FDA UNII
1U5Q8KD140

1 2D Structure

CAS 219921-94-5

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-acetamidopentanedioic acid;(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butan-1-amine
2.1.2 InChI
InChI=1S/C16H26N2.C7H11NO5/c1-13(2)12-15(17)14-8-4-5-9-16(14)18-10-6-3-7-11-18;1-4(9)8-5(7(12)13)2-3-6(10)11/h4-5,8-9,13,15H,3,6-7,10-12,17H2,1-2H3;5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t15-;5-/m00/s1
2.1.3 InChI Key
YPDMBMNFFPWTOV-NXMISADUSA-N
2.1.4 Canonical SMILES
CC(C)CC(C1=CC=CC=C1N2CCCCC2)N.CC(=O)NC(CCC(=O)O)C(=O)O
2.1.5 Isomeric SMILES
CC(C)C[C@@H](C1=CC=CC=C1N2CCCCC2)N.CC(=O)N[C@@H](CCC(=O)O)C(=O)O
2.2 Other Identifiers
2.2.1 UNII
1U5Q8KD140
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 219921-94-5

2. Repaglinide Related Compound A

3. (s)-3-methyl-1-(2-piperidinophenyl)butylamine N-acetyl-l-glutamate

4. (s,s')-3-methyl-1-(2-piperidinophenyl)butylamine, N-acetyl-glutamate Salt

5. 1u5q8kd140

6. (s)-3-methyl-1-(2-piperidinophenyl)butylamine N-acetylglutamate Salt

7. (2s)-2-acetamidopentanedioic Acid;(1s)-3-methyl-1-(2-piperidin-1-ylphenyl)butan-1-amine

8. (1s)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine N-acetyl-l-glutamate

9. 3-methyl-1-(2-piperidinophenyl)-1-butylamine, (s)-, N-acetyl-l-glutamate

10. (1s)-3-methyl-1-[2-(piperidin-1-yl)phenyl]butan-1-amine; (2s)-2-acetamidopentanedioic Acid

11. (s)-3-methyl-1-(2-piperidinophenyl)butylamine N-acetylglutamate

12. Mfcd09840998

13. Unii-1u5q8kd140

14. Dtxsid50176421

15. Bcp04251

16. Repaglinide Related Compound A [usp]

17. (s)-3-methyl-1-[2-(1-piperidinyl)phenyl]butylamine N-acetyl-l-glutamate Salt

18. Akos015919997

19. Ds-1077

20. (2s)-2-acetamidopentanedioic Acid,(1s)-3-methyl-1-(2-piperidin-1-ylphenyl)butan-1-amine

21. Ac-23929

22. Repaglinide Related Compound A Rs [usp]

23. A25000

24. Ec 606-883-4

25. O10220

26. Repaglinide Related Compound A [usp-rs]

27. J-014399

28. Q27252888

29. Repaglinide Related Compound A [usp Impurity]

30. (s)-3-methyl-1-(2-piperidinophenyl)butylaminen-acetyl-l-glutamate

31. 3-methyl-1-(2-piperidinophenyl)butylamine N-acetylglutamate Salt

32. (s,s')-3-methyl-1-(2-piperidinophenyl)butylamine N-acetyl-glutamate Salt

33. (s,s')-3-methyl-1-(2-piperidinophenyl)butylamine,n-acetyl-glutamate Salt

34. N-acetyl-l-glutamate(s)-3-methyl-1-(2-piperidinophenyl)-1-butylamine

35. (2s)-2-acetamidopentanedioic Acid; (1s)-3-methyl-1-[2-(1-piperidyl)phenyl]butan-1-amine

36. (s)-3-methyl-1-(2-piperidine-1-phenyl)butylamine Compound With N-acetyl-l-glutamic Acid

37. L-glutamic Acid, N-acetyl-, Compd. With (.alpha.s)-.alpha.-(2-methylpropyl)-2-(1-piperidinyl)benzenemethanamine (1:1)

38. L-glutamic Acid, N-acetyl-, Compd. With (alphas)-alpha-(2-methylpropyl)-2-(1-piperidinyl)benzenemethanamine (1:1)

2.4 Create Date
2012-05-21
3 Chemical and Physical Properties
Molecular Weight 435.6 g/mol
Molecular Formula C23H37N3O5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass435.27332129 g/mol
Monoisotopic Mass435.27332129 g/mol
Topological Polar Surface Area133 Ų
Heavy Atom Count31
Formal Charge0
Complexity458
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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Ibrutinib
Shanghai fine pharma founded in 2014, is a professional enterprise with chemical reagents and fine chemic...
Shanghai fine pharma founded in 2014, is a professional enterprise with chemical reagents and fine chemical products development, development and trade. The company has a sound research and development system, advanced technology and equipment, and has a strong ability of independent research and development and innovation. The company has a complete sales network and a comprehensive service system. All kinds of chemical products sold are widely used in pharmaceutical enterprises, scientific research institutions, tertiary institutions, medical institutions, inspection and quarantine, analytical and testing enterprises, etc.
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330792-70-6
Ibrutinib
Shanghai fine pharma founded in 2014, is a professional enterprise with chemical reagents and fine chemic...
Shanghai fine pharma founded in 2014, is a professional enterprise with chemical reagents and fine chemical products development, development and trade. The company has a sound research and development system, advanced technology and equipment, and has a strong ability of independent research and development and innovation. The company has a complete sales network and a comprehensive service system. All kinds of chemical products sold are widely used in pharmaceutical enterprises, scientific research institutions, tertiary institutions, medical institutions, inspection and quarantine, analytical and testing enterprises, etc.
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1022150-11-3
Ibrutinib
Shanghai fine pharma founded in 2014, is a professional enterprise with chemical reagents and fine chemic...
Shanghai fine pharma founded in 2014, is a professional enterprise with chemical reagents and fine chemical products development, development and trade. The company has a sound research and development system, advanced technology and equipment, and has a strong ability of independent research and development and innovation. The company has a complete sales network and a comprehensive service system. All kinds of chemical products sold are widely used in pharmaceutical enterprises, scientific research institutions, tertiary institutions, medical institutions, inspection and quarantine, analytical and testing enterprises, etc.
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143900-44-1
Ibrutinib
Haorui, established in 1997, is a manufacturer and supplier of APIs, intermediates, veterinary and food a...
Haorui, established in 1997, is a manufacturer and supplier of APIs, intermediates, veterinary and food additives. Meanwhile, it is assisting global pharmaceutical companies to get the domestic registration of their finished dosage for their international expansion. Our USFDA approved products Flumazenil, Granisetron HCl, Granisetron Base, Docetaxel Anhydrous, Irinotecan HCl, Dasatinib Monohydrate, Oxaliplatin and Temozolomide have been recognized by our customers globally. In addition, our Amisulpride API acquired CEP, UK GMP & USDMF.
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151266-23-8
Ibrutinib
Sichuan Qingmu Pharmaceutical Co., Ltd, is a FDA approved cGMP factory in China, focusing on APIs’ prod...
Sichuan Qingmu Pharmaceutical Co., Ltd, is a FDA approved cGMP factory in China, focusing on APIs’ production. The products are mainly Oncology APIs, Cardiovascular APIs, and Veterinary APIs, such as Bisoprolol, Dabigatran, Lenvatinib and Fluralaner with DMFs available. Some products are certified with CEP. Also with our mother factory, we can provide CDMO production from intermediates, APIs to formulations.
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330792-70-6
Ibrutinib
VIDGAS aims to provide our pharmaceutical, Bio pharma, Agrochemical, Food and Fine chemical customers wit...
VIDGAS aims to provide our pharmaceutical, Bio pharma, Agrochemical, Food and Fine chemical customers with the highest quality SFC and HPLC purification and isolation solutions that market has to offer. With our 25 years of HPLC experience, we are able to provide variety of products with custom tailored answers for even most difficult separations. Our team of professional Chromatographers is available to assist in HPLC and SFC methods development solutions. Here at VIDGAS we are constantly innovating and pursuing the limits of HPLC and SFC.
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330786-24-8
Ibrutinib
VIDGAS aims to provide our pharmaceutical, Bio pharma, Agrochemical, Food and Fine chemical customers wit...
VIDGAS aims to provide our pharmaceutical, Bio pharma, Agrochemical, Food and Fine chemical customers with the highest quality SFC and HPLC purification and isolation solutions that market has to offer. With our 25 years of HPLC experience, we are able to provide variety of products with custom tailored answers for even most difficult separations. Our team of professional Chromatographers is available to assist in HPLC and SFC methods development solutions. Here at VIDGAS we are constantly innovating and pursuing the limits of HPLC and SFC.
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330792-69-3
Ibrutinib
VIDGAS aims to provide our pharmaceutical, Bio pharma, Agrochemical, Food and Fine chemical customers wit...
VIDGAS aims to provide our pharmaceutical, Bio pharma, Agrochemical, Food and Fine chemical customers with the highest quality SFC and HPLC purification and isolation solutions that market has to offer. With our 25 years of HPLC experience, we are able to provide variety of products with custom tailored answers for even most difficult separations. Our team of professional Chromatographers is available to assist in HPLC and SFC methods development solutions. Here at VIDGAS we are constantly innovating and pursuing the limits of HPLC and SFC.
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330792-68-2
Ibrutinib
VIDGAS aims to provide our pharmaceutical, Bio pharma, Agrochemical, Food and Fine chemical customers wit...
VIDGAS aims to provide our pharmaceutical, Bio pharma, Agrochemical, Food and Fine chemical customers with the highest quality SFC and HPLC purification and isolation solutions that market has to offer. With our 25 years of HPLC experience, we are able to provide variety of products with custom tailored answers for even most difficult separations. Our team of professional Chromatographers is available to assist in HPLC and SFC methods development solutions. Here at VIDGAS we are constantly innovating and pursuing the limits of HPLC and SFC.
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