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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: N2-[1-ethoxycarbonyl-3-phenylpropyl]-n6-trifluoroacetyl-l-lysine, Schembl901541
    Molecular Formula
    C20H27F3N2O5
    Molecular Weight
    432.4  g/mol
    InChI Key
    YNLDFNVDZZGPHE-VYRBHSGPSA-N
    YNLDFNVDZZGPHE-VYRBHSGPSA-N
    1 2D Structure

    YNLDFNVDZZGPHE-VYRBHSGPSA-N

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
    2.1.2 InChI
    InChI=1S/C20H27F3N2O5/c1-2-30-18(28)16(12-11-14-8-4-3-5-9-14)25-15(17(26)27)10-6-7-13-24-19(29)20(21,22)23/h3-5,8-9,15-16,25H,2,6-7,10-13H2,1H3,(H,24,29)(H,26,27)/t15-,16?/m0/s1
    2.1.3 InChI Key
    YNLDFNVDZZGPHE-VYRBHSGPSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C(CCC1=CC=CC=C1)NC(CCCCNC(=O)C(F)(F)F)C(=O)O
    2.1.5 Isomeric SMILES
    CCOC(=O)C(CCC1=CC=CC=C1)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. N2-[1-ethoxycarbonyl-3-phenylpropyl]-n6-trifluoroacetyl-l-lysine

    2. Schembl901541

    2.3 Create Date
    2015-02-02
    3 Chemical and Physical Properties
    Molecular Weight 432.4 g/mol
    Molecular Formula C20H27F3N2O5
    XLogP31.3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count14
    Exact Mass432.18720645 g/mol
    Monoisotopic Mass432.18720645 g/mol
    Topological Polar Surface Area105 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity551
    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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