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    CAS 219835-31-1

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    CAS 219835-31-1
    Also known as: 219835-31-1, Benzyl n-[(2r)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate, (r)-benzyl 1-(benzylamino)-3-hydroxy-1-oxopropan-2-ylcarbamate, N-[(1r)-1-(hydroxymethyl)-2-oxo-2-[(phenylmethyl)amino]ethyl]carbamic acid benzyl ester, Schembl1697358, Dtxsid40679613
    Molecular Formula
    C18H20N2O4
    Molecular Weight
    328.4  g/mol
    InChI Key
    UXFRXMOGXOINIH-MRXNPFEDSA-N
    1 2D Structure

    CAS 219835-31-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl N-[(2R)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
    2.1.2 InChI
    InChI=1S/C18H20N2O4/c21-12-16(17(22)19-11-14-7-3-1-4-8-14)20-18(23)24-13-15-9-5-2-6-10-15/h1-10,16,21H,11-13H2,(H,19,22)(H,20,23)/t16-/m1/s1
    2.1.3 InChI Key
    UXFRXMOGXOINIH-MRXNPFEDSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)CNC(=O)C(CO)NC(=O)OCC2=CC=CC=C2
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)CNC(=O)[C@@H](CO)NC(=O)OCC2=CC=CC=C2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 219835-31-1

    2. Benzyl N-[(2r)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate

    3. (r)-benzyl 1-(benzylamino)-3-hydroxy-1-oxopropan-2-ylcarbamate

    4. N-[(1r)-1-(hydroxymethyl)-2-oxo-2-[(phenylmethyl)amino]ethyl]carbamic Acid Benzyl Ester

    5. Schembl1697358

    6. Dtxsid40679613

    7. (r)-benzyl(1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl)carbamate

    8. Cs-m1391

    9. Zinc82168040

    10. Akos016005422

    11. Ac-26414

    12. Cs-13894

    13. (r)-n-benzyl-2-(benzyloxycarbonylamino)-3-hydroxypropionamide

    14. Benzyl [(2r)-1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate

    2.3 Create Date
    2011-05-02
    3 Chemical and Physical Properties
    Molecular Weight 328.4 g/mol
    Molecular Formula C18H20N2O4
    XLogP31.6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count8
    Exact Mass328.14230712 g/mol
    Monoisotopic Mass328.14230712 g/mol
    Topological Polar Surface Area87.7 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity391
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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