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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: Amy38837, Bcp10904
    Molecular Formula
    C20H34N2O7S
    Molecular Weight
    446.6  g/mol
    InChI Key
    KJZXYHPZWRDLAR-JIJBYVMQSA-N
    CAS 608141-43-1
    1 2D Structure

    CAS 608141-43-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-acetamido-4-methylpentanoate;[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
    2.1.2 InChI
    InChI=1S/C12H19NO4S.C8H15NO3/c1-4-17-12-7-9(5-6-11(12)16-2)10(13)8-18(3,14)15;1-5(2)4-7(8(11)12)9-6(3)10/h5-7,10H,4,8,13H2,1-3H3;5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t10-;7-/m10/s1
    2.1.3 InChI Key
    KJZXYHPZWRDLAR-JIJBYVMQSA-N
    2.1.4 Canonical SMILES
    CCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)[NH3+])OC.CC(C)CC(C(=O)[O-])NC(=O)C
    2.1.5 Isomeric SMILES
    CCOC1=C(C=CC(=C1)[C@@H](CS(=O)(=O)C)[NH3+])OC.CC(C)C[C@@H](C(=O)[O-])NC(=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Amy38837

    2. Bcp10904

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 446.6 g/mol
    Molecular Formula C20H34N2O7S
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count9
    Exact Mass446.20867260 g/mol
    Monoisotopic Mass446.20867260 g/mol
    Topological Polar Surface Area158 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity510
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

    BUILDING BLOCK

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