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    CAS 219921-94-5

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    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

    2D Structure

    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