CAS 219921-94-5

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3 End Use APIs
40 Related Intermediates

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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

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 Formula	C₂₃H₃₇N₃O₅
Molecular Weight	435.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	9
Exact Mass	435.27332129 g/mol
Monoisotopic Mass	435.27332129 g/mol
Topological Polar Surface Area	133 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	458
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2