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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

CAS 219921-94-5
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

BUILDING BLOCK

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