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    BUILDING BLOCK

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    Chemistry

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    Also known as: 88550-64-5, 4-amino-3-hydroxy-butanoic acid methyl ester, Schembl854003, Akos006341802, Methyl4-amino-3-hydroxybutanoate, Da-16623
    Molecular Formula
    C5H11NO3
    Molecular Weight
    133.15  g/mol
    InChI Key
    QUTSKIWJUHDULC-UHFFFAOYSA-N
    CAS 88550-64-5
    1 2D Structure

    CAS 88550-64-5

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 4-amino-3-hydroxybutanoate
    2.1.2 InChI
    InChI=1S/C5H11NO3/c1-9-5(8)2-4(7)3-6/h4,7H,2-3,6H2,1H3
    2.1.3 InChI Key
    QUTSKIWJUHDULC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)CC(CN)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 88550-64-5

    2. 4-amino-3-hydroxy-butanoic Acid Methyl Ester

    3. Schembl854003

    4. Akos006341802

    5. Methyl4-amino-3-hydroxybutanoate

    6. Da-16623

    7. Ft-0747054

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 133.15 g/mol
    Molecular Formula C5H11NO3
    XLogP3-1.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass133.07389321 g/mol
    Monoisotopic Mass133.07389321 g/mol
    Topological Polar Surface Area72.6 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity94.2
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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