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    CAS 191226-98-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 191226-98-9, Tert-butyl ((2s,3r)-3-hydroxy-4-(n-isobutyl-4-nitrophenylsulfonamido)-1-phenylbutan-2-yl)carbamate, Tert-butyl n-[(2s,3r)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate, [(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitro-phenyl)sulfonyl)]amino]propyl]-carbamic acid tert-butyl ester, [(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitro-phenyl)sulfonyl)]amino]propyl]-carbamic acid tert-b, Tert-butyl n-[(1s,2r)-1-benzyl-2-hydroxy-3-[(2-methylpropyl)[(4-nitrophenyl)sulfonyl]amino]propyl]carbamate
    Molecular Formula
    C25H35N3O7S
    Molecular Weight
    521.6  g/mol
    InChI Key
    CQGKCZKCWMWXQP-XZOQPEGZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
    2.1.2 InChI
    InChI=1S/C25H35N3O7S/c1-18(2)16-27(36(33,34)21-13-11-20(12-14-21)28(31)32)17-23(29)22(15-19-9-7-6-8-10-19)26-24(30)35-25(3,4)5/h6-14,18,22-23,29H,15-17H2,1-5H3,(H,26,30)/t22-,23+/m0/s1
    2.1.3 InChI Key
    CQGKCZKCWMWXQP-XZOQPEGZSA-N
    2.1.4 Canonical SMILES
    CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
    2.1.5 Isomeric SMILES
    CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 191226-98-9

    2. Tert-butyl ((2s,3r)-3-hydroxy-4-(n-isobutyl-4-nitrophenylsulfonamido)-1-phenylbutan-2-yl)carbamate

    3. Tert-butyl N-[(2s,3r)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

    4. [(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitro-phenyl)sulfonyl)]amino]propyl]-carbamic Acid Tert-butyl Ester

    5. [(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitro-phenyl)sulfonyl)]amino]propyl]-carbamic Acid Tert-b

    6. Tert-butyl N-[(1s,2r)-1-benzyl-2-hydroxy-3-[(2-methylpropyl)[(4-nitrophenyl)sulfonyl]amino]propyl]carbamate

    7. Tert-butyl (2s,3r)-3-hydroxy-4-(n-isobutyl-4-nitrophenylsulfonamido)-1-phenylbutan-2-ylcarbamate

    8. Tert-butyl ((2s,3r)-3-hydroxy-4-(n-isobutyl-4-nitro-phenylsulfonamido)-1-phenylbutan-2-yl)carbamate

    9. Schembl1104908

    10. Dtxsid80437719

    11. Zinc22050767

    12. Akos015904187

    13. Am84661

    14. Ac-27022

    15. Tert-butyl ((2s,3r)-3-hydroxy-4-((n-isobutyl-4-nitrophenyl)sulfonamido)-1-phenylbutan-2-yl)carbamate

    16. Tert-butyl {(2s,3r)-3-hydroxy-4-[(2-methylpropyl)(4-nitrobenzene-1-sulfonyl)amino]-1-phenylbutan-2-yl}carbamate

    17. 226b989

    18. A880383

    19. J-012358

    20. J-524380

    21. ((1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl-(4-nitro-benzenesul Fonyl)-amino]-propyl)-carbamic Acid, Tert-butyl Ester

    22. (1s,2r)-{1-benzyl-2-hydroxy-3-[isobutyl-(4-nitro-benzenesulfonyl)-amino]-propyl}-carbamic Acid Tert-butyl Ester

    23. (1s,2r)-{1-benzyl-2-hydroxy-3-[isobutyl-(4-nitrobenzene Sulfonyl)-amino]propyl}-carbamic Acid Tert-butyl Ester

    24. (1s,2r)-tert-butyl N-[1-benzyl-2-hydroxy-3-(n-isobutyl- 4-nitrobenzenesulphonamido)propyl]carbamate

    25. [(1s,2r)-3-[[(4-nitrophenyl)sulfonyl](2-methylpropyl)amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic Acid Tert-butylester

    26. N-isobutyl-n-[(2r,3s)-2-hydroxy-3-(tert-butoxycarbonylamino)-4-phenylbutyl]-4-nitrobenzenesulfonamide

    27. T-butyl((1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl[(-4-nitrophenyl)sulfonyl]-amino]propyl]carbamate

    28. Tert-butyl((2s,3r)-3-hydroxy-4-(n-isobutyl-4-nitrophenylsulfonamido)-1-phenylbutan-2-yl)carbamate

    29. Tert-butyl(2s,3r)-3-hydroxy-4-(n-isobutyl-4-nitrophenylsulfonamido)-1-phenylbutan-2-ylcarbamate

    30. Tert-butyl[(1s,2r)-1-benzyl-2-hydroxy-3-[isobutyl[(4-nitrophenyl)sulfonyl]amino]propyl]carbamate

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 521.6 g/mol
    Molecular Formula C25H35N3O7S
    XLogP34.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count12
    Exact Mass521.21957164 g/mol
    Monoisotopic Mass521.21957164 g/mol
    Topological Polar Surface Area150 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity803
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1