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    BUILDING BLOCK

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    Chemistry

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    Also known as: Akos006308062
    Molecular Formula
    C6H10ClNO4
    Molecular Weight
    195.60  g/mol
    InChI Key
    CHFHCGSFJVYQRV-CNZKWPKMSA-N
    CAS 87333-22-0
    1 2D Structure

    CAS 87333-22-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (2S)-2-acetamido-3-chloro-3-hydroxypropanoate
    2.1.2 InChI
    InChI=1S/C6H10ClNO4/c1-3(9)8-4(5(7)10)6(11)12-2/h4-5,10H,1-2H3,(H,8,9)/t4-,5?/m1/s1
    2.1.3 InChI Key
    CHFHCGSFJVYQRV-CNZKWPKMSA-N
    2.1.4 Canonical SMILES
    CC(=O)NC(C(O)Cl)C(=O)OC
    2.1.5 Isomeric SMILES
    CC(=O)N[C@H](C(O)Cl)C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Akos006308062

    2.3 Create Date
    2012-01-24
    3 Chemical and Physical Properties
    Molecular Weight 195.60 g/mol
    Molecular Formula C6H10ClNO4
    XLogP3-0.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass195.0298355 g/mol
    Monoisotopic Mass195.0298355 g/mol
    Topological Polar Surface Area75.6 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity184
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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