CAS 1335316-40-9

Chemistry, 3 End Use API, 12 Related Intermediates

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Also known as: 1335316-40-9, (2s,5s)-1-((methoxycarbonyl)-l-valyl)-5-methylpyrrolidine-2-carboxylic acid, (2s,5s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid, (2s,5s)-1-((s)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylic acid, N-[2-(s)-[(methoxycarbonyl)amino]-3-methylbutyryl]-(5s)-5-methyl-l-proline, (2s,5s)-1-[(2s)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid

Molecular Formula

C₁₃H₂₂N₂O₅

Molecular Weight

286.32 g/mol

InChI Key

PNAXKGVRCAXIJK-GUBZILKMSA-N

1 2D Structure

CAS 1335316-40-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C13H22N2O5/c1-7(2)10(14-13(19)20-4)11(16)15-8(3)5-6-9(15)12(17)18/h7-10H,5-6H2,1-4H3,(H,14,19)(H,17,18)/t8-,9-,10-/m0/s1

2.1.3 InChI Key

PNAXKGVRCAXIJK-GUBZILKMSA-N

2.1.4 Canonical SMILES

CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C(=O)O

2.1.5 Isomeric SMILES

C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1335316-40-9

2. (2s,5s)-1-((methoxycarbonyl)-l-valyl)-5-methylpyrrolidine-2-carboxylic Acid

3. (2s,5s)-1-[(2s)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic Acid

4. (2s,5s)-1-((s)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylic Acid

5. N-[2-(s)-[(methoxycarbonyl)amino]-3-methylbutyryl]-(5s)-5-methyl-l-proline

6. (2s,5s)-1-[(2s)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl]-5-methylpyrrolidine-2-carboxylic Acid

7. Schembl2448949

8. Amy4340

9. Dtxsid201204584

10. Mfcd29917577

11. Akos028110146

12. Zinc140157652

13. (2s,5s)-1-((s)-2-(methoxycarbonylamino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylic Acid

14. Ac-28747

15. As-81066

16. Cs-0170788

17. I11822

18. A888053

19. A1-03610

20. L-proline, N-(methoxycarbonyl)-l-valyl-5-methyl-, (5s)-

21. (2s,5s)-1-((methoxycarbonyl)-l-valyl)-5-methylpyrrolidine-2-carboxylicacid

22. (2s,55)-1-((s)-2-(methoxycarbonylamino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylic Acid

23. (2s,5s)-1-((s)-2-((methoxycarbonyl)amino)-3-methylbutanoyl)-5-methylpyrrolidine-2-carboxylicacid

24. (2s,5s)-1-[(2s)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-5-methyl-pyrrolidine-2-carboxylic Acid

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₂N₂O₅
Molecular Weight	286.32 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	286.15287181 g/mol
Monoisotopic Mass	286.15287181 g/mol
Topological Polar Surface Area	95.9 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	396
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS Number

CAS-1335316-40-9

Intermediate Name

(5S)-N-(Methoxycarbonyl)-L-valyl-5-...

About the Company

Beijing Mesochem Technology Co. Ltd., which is located in the national economic and technological develop...

Beijing Mesochem Technology Co. Ltd., which is located in the national economic and technological development area of Yizhuang, China, manufactures pharmaceutical chemicals, fine chemicals and fundamental chemical materials. It has an efficient research and development team. Beijing Mesochem provides its customers customized development, craft optimization, contract customization and outsourcing services. The company has a well-established industrial base in Weinan, Shanxi Province. The production base features a 20,000 ㎡ plant with a production capacity of over 8,000 MT per year.

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CAS Number

1335316-40-9

Intermediate Name

(5S)-N-(Methoxycarbonyl)-L-valyl-5-...

About the Company

OctaneX Labs is a leading intermediates and Active Pharmaceutical Ingredients (API) manufacturing company...

OctaneX Labs is a leading intermediates and Active Pharmaceutical Ingredients (API) manufacturing company specializing in the development of innovative processes for the synthesis of a wide range of products. We also undertake custom pharmaceutical services and contract Research Synthesis. We are commited to create better quality of life by being at the forefront of research, manufacturing and marketing of high quality API'S.As a growing organization, we are aware that we can’t achieve our goals singly. We collaborate and work in unison with a large number of reputed and like-minded partners

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