CAS 87344-05-6

1 2D Structure

CAS 87344-05-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetic acid

2.1.2 InChI

InChI=1S/C17H18N2O4/c1-11-3-5-12(6-4-11)17(23)14-8-7-13(19(14)2)9-15(20)18-10-16(21)22/h3-8H,9-10H2,1-2H3,(H,18,20)(H,21,22)

2.1.3 InChI Key

IYNXNYQOVKPFMM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)NCC(=O)O

2.2 Other Identifiers

2.2.1 UNII

3RS348SV6U

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Mcn 4366

2. Mcn-4366

3. Tolmetin Glycine Amide

4. Tolmetin Glycineamide

2.3.2 Depositor-Supplied Synonyms

1. 87344-05-6

2. Mcn-4366

3. Tolmetin Glycine Amide

4. Amtolmetin

5. 2-[[2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetyl]amino]acetic Acid

6. 3rs348sv6u

7. Tolmetin Glycineamide

8. Med-5

9. Unii-3rs348sv6u

10. Mcn 4366

11. Schembl3051890

12. Dtxsid90236290

13. Zinc6070817

14. Glycine, N-((1-methyl-5-(4-methylbenzoyl)-1h-pyrrol-2-yl)acetyl)-

15. Akos015901744

16. (s)-3-acetoxy-4-bromobutyrylchloride

17. 344t056

18. Q27257950

19. N-((1-methyl-5-p-toluoylpyrrol-2-yl)acetyl)glycine

20. {2-[1-methyl-5-(4-methyl-benzoyl)-1h-pyrrol-2-yl]-acetylamino}-acetic Acid

21. Glycine, N-(2-(1-methyl-5-(4-methylbenzoyl)-1h-pyrrol-2-yl)acetyl)-

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₈N₂O₄
Molecular Weight	314.34 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	314.12665706 g/mol
Monoisotopic Mass	314.12665706 g/mol
Topological Polar Surface Area	88.4 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	458
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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