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    CAS 486460-00-8
    Also known as: 486460-00-8, (r)-3-((tert-butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid, (3r)-n-(tert-butoxycarbonyl)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid, (3r)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid, Boc-(r)-3-amino-4-(2,4,5-trifluoro-phenyl)-butyric acid, 2s9nwb23qs
    Molecular Formula
    C15H18F3NO4
    Molecular Weight
    333.30  g/mol
    InChI Key
    TUAXCHGULMWHIO-SECBINFHSA-N
    FDA UNII
    2S9NWB23QS
    1 2D Structure

    CAS 486460-00-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid
    2.1.2 InChI
    InChI=1S/C15H18F3NO4/c1-15(2,3)23-14(22)19-9(6-13(20)21)4-8-5-11(17)12(18)7-10(8)16/h5,7,9H,4,6H2,1-3H3,(H,19,22)(H,20,21)/t9-/m1/s1
    2.1.3 InChI Key
    TUAXCHGULMWHIO-SECBINFHSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)O
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N[C@H](CC1=CC(=C(C=C1F)F)F)CC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    2S9NWB23QS
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 486460-00-8

    2. (r)-3-((tert-butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic Acid

    3. (3r)-n-(tert-butoxycarbonyl)-3-amino-4-(2,4,5-trifluorophenyl)butanoic Acid

    4. (3r)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic Acid

    5. Boc-(r)-3-amino-4-(2,4,5-trifluoro-phenyl)-butyric Acid

    6. 2s9nwb23qs

    7. C15h18f3no4

    8. (3r)-3-(tert-butoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic Acid

    9. (r)-n-boc-3-amino-4-(2,4,5-trifluorophenyl)butanoic Acid

    10. (3r)-3-[(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic Acid

    11. (3r)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic Acid

    12. N-boc-(r)-3-amino-4-(2,4,5-trifluorophenyl)butanoic Acid

    13. (r)-3-(tert-butoxycarbonylamino)-4-(2,4,5-trifluorophenyl) Butanoic Acid

    14. (3r)-3-{[(tert-butoxy)carbonyl]amino}-4-(2,4,5-trifluorophenyl)butanoic Acid

    15. Mfcd06659147

    16. (r)-3-[(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic Acid

    17. Sitagliptin Impurity 19

    18. Unii-2s9nwb23qs

    19. (r)-3-(tert-butoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic Acid

    20. Schembl342707

    21. N-boc Sitagliptin Acid Impurity

    22. Amy6934

    23. Boc-(r)-3-amino-4-(2,4,5-trifluorophenyl)butyric Acid

    24. Dtxsid70428050

    25. Bcp22635

    26. Cs-m3237

    27. Zinc4242022

    28. Akos016842487

    29. Ac-1034

    30. Mg-0718

    31. 460b008

    32. N-boc-(r)-2,4,5-trifluoro-beta-homophenylalanine

    33. Q-102524

    34. Q-102792

    35. (r)-boc-3-amino-4-(2,4,5-trifluorophenyl) Butanoic Acid

    36. (boc-(r)-3-amino-4-(2,4,5-trifluorophenyl) Butanoic Acid)

    37. (r)-3-t-butoxycarbonylamino-4-(2,4,5-trifluorophenyl)-butyric Acid

    38. (r)-3-t-butoxycarbonylamino-4-(2,4,5-trifluorophenyl)butanoic Acid

    39. (3r)-3-[(tert-butoxycarbonyl)amino]4-(2,4,5-trifluorophenyl)butanoic Acid

    40. (3r)-3-tert-butoxycarbonylamino-4-(2,4,5-trifluoro-phenyl)-butanoic Acid

    41. (r)-3-((t-butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic Acid

    42. (r)-3-((tert-butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoicacid

    43. (r)-3-(t-butoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic Acid

    44. (r)-3-(tert-butoxycarbonylamino)-4-(2,4,5-trifluorophenyl)n-butyric Acid

    45. (r)-3-tert-butoxycarbonylamino-4-(2,4,5-trifluoro-phenyl)-butyric Acid

    46. 3(r)-tert-butoxycarbonylamino-4-(2,4,5-trifluoro-phenyl)-butyric Acid

    47. (3r)-3-[(1,1-dimethylethoxycarbonyl)amino]4(2,4,5-trifluorophenyl)butanoic Acid

    48. (3r)-3-[(1,1-dimethylethoxycarbonyl)amino]4-(2,4,5-trifluorophenyl)butanoic Acid

    49. (3r)-3-[n-(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic Acid

    50. (3r)-n-tert-butoxycarbonyl)-3-amino-4-(2,4,5-trifluorophenyl) Butanoic Acid

    51. (r)-3-[(tert-butoxycarbonyl) Amino]-4-(2,4,5-trifluorophenyl)butanoic Acid

    52. (r)-3-[(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluoro-phenyl)butanoic Acid

    53. (r)-3-[(tert-butyloxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic Acid

    54. (r)-3-[n-(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoic Acid

    55. (r)-n-(tert-butoxycarbonyl)-3-amino-4-(2,4,5-trifluorophenyl)butanoic Acid

    56. (r)-3-(tert-butoxycarbonyl)-4-(2,4,5-trifluorophenyl)butanoic Acid;(r)-3-((tert-butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic Acid

    57. Benzenebutanoic Acid, .beta.-(((1,1-dimethylethoxy)carbonyl)amino)-2,4,5-trifluoro-, (.beta.r)-

    58. Benzenebutanoic Acid, Beta-(((1,1-dimethylethoxy)carbonyl)amino)-2,4,5-trifluoro-, (betar)-

    2.4 Create Date
    2006-07-29
    3 Chemical and Physical Properties
    Molecular Weight 333.30 g/mol
    Molecular Formula C15H18F3NO4
    XLogP32.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass333.11879254 g/mol
    Monoisotopic Mass333.11879254 g/mol
    Topological Polar Surface Area75.6 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity427
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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