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    PharmaCompass

    Chemistry

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    Also known as: N-trityl-3-bromo-l-tyrosine methyl ester
    Molecular Formula
    C29H26BrNO3
    Molecular Weight
    516.4  g/mol
    InChI Key
    IWQNIMOVJHPIPX-UHFFFAOYSA-N
    IWQNIMOVJHPIPX-UHFFFAOYSA-N
    1 2D Structure

    IWQNIMOVJHPIPX-UHFFFAOYSA-N

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 3-(3-bromo-4-hydroxyphenyl)-2-(tritylamino)propanoate
    2.1.2 InChI
    InChI=1S/C29H26BrNO3/c1-34-28(33)26(20-21-17-18-27(32)25(30)19-21)31-29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19,26,31-32H,20H2,1H3
    2.1.3 InChI Key
    IWQNIMOVJHPIPX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C(CC1=CC(=C(C=C1)O)Br)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. N-trityl-3-bromo-l-tyrosine Methyl Ester

    2.3 Create Date
    2014-11-03
    3 Chemical and Physical Properties
    Molecular Weight 516.4 g/mol
    Molecular Formula C29H26BrNO3
    XLogP36.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count9
    Exact Mass515.10961 g/mol
    Monoisotopic Mass515.10961 g/mol
    Topological Polar Surface Area58.6 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity579
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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