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    Technical details about BPRSPRGTVGSTKD-VQTJNVASSA-N, learn more about the structure, uses, toxicity, action, side effects and more

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    BPRSPRGTVGSTKD-VQTJNVASSA-N

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    2D Structure
    1. Also known as: 251105-80-3, Zcs43qnb97, N-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-isobutyl-4-nitrobenzenesulfonamide, Benzenesulfonamide, n-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2-methylpropyl)-4-nitro-, N-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2-methylpropyl)-4-nitrobenzenesulfonamide, Unii-zcs43qnb97
    Molecular Formula
    C20H27N3O5S
    Molecular Weight
    421.5  g/mol
    InChI Key
    BPRSPRGTVGSTKD-VQTJNVASSA-N
    FDA UNII
    ZCS43QNB97
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide
    2.1.2 InChI
    InChI=1S/C20H27N3O5S/c1-15(2)13-22(14-20(24)19(21)12-16-6-4-3-5-7-16)29(27,28)18-10-8-17(9-11-18)23(25)26/h3-11,15,19-20,24H,12-14,21H2,1-2H3/t19-,20+/m0/s1
    2.1.3 InChI Key
    BPRSPRGTVGSTKD-VQTJNVASSA-N
    2.1.4 Canonical SMILES
    CC(C)CN(CC(C(CC1=CC=CC=C1)N)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)N)O)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    ZCS43QNB97
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 251105-80-3

    2. Zcs43qnb97

    3. N-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-isobutyl-4-nitrobenzenesulfonamide

    4. Benzenesulfonamide, N-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2-methylpropyl)-4-nitro-

    5. N-((2r,3s)-3-amino-2-hydroxy-4-phenylbutyl)-n-(2-methylpropyl)-4-nitrobenzenesulfonamide

    6. Unii-zcs43qnb97

    7. Schembl469706

    8. Zinc22048451

    9. Ac-32463

    10. J3.620.613f

    11. J-519684

    12. N-(2-methylpropyl)-n-[(2r,3s)-2-hydroxy-3-amino-4-phenylbutyl]-4-nitrobenzenesulfonamide

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 421.5 g/mol
    Molecular Formula C20H27N3O5S
    XLogP32.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count9
    Exact Mass421.16714214 g/mol
    Monoisotopic Mass421.16714214 g/mol
    Topological Polar Surface Area138 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity603
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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