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    CAS 482577-59-3

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 482577-59-3, N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-l-valine methyl ester hydrochloride, (s)-methyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)-3-methylbutanoate hcl, N-(2'-cyanobiphenyl-4-ylmethyl)-l-valine methyl ester hydrochloride, Methyl (2s)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride, Schembl3526296
    Molecular Formula
    C20H23ClN2O2
    Molecular Weight
    358.9  g/mol
    InChI Key
    AZQXUWUZQLZNIM-FYZYNONXSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride
    2.1.2 InChI
    InChI=1S/C20H22N2O2.ClH/c1-14(2)19(20(23)24-3)22-13-15-8-10-16(11-9-15)18-7-5-4-6-17(18)12-21;/h4-11,14,19,22H,13H2,1-3H3;1H/t19-;/m0./s1
    2.1.3 InChI Key
    AZQXUWUZQLZNIM-FYZYNONXSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(=O)OC)NCC1=CC=C(C=C1)C2=CC=CC=C2C#N.Cl
    2.1.5 Isomeric SMILES
    CC(C)[C@@H](C(=O)OC)NCC1=CC=C(C=C1)C2=CC=CC=C2C#N.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 482577-59-3

    2. N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-l-valine Methyl Ester Hydrochloride

    3. (s)-methyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)amino)-3-methylbutanoate Hcl

    4. N-(2'-cyanobiphenyl-4-ylmethyl)-l-valine Methyl Ester Hydrochloride

    5. Methyl (2s)-2-[[4-(2-cyanophenyl)phenyl]methylamino]-3-methylbutanoate;hydrochloride

    6. Schembl3526296

    7. Dtxsid90587774

    8. Bcp12021

    9. Mfcd08460094

    10. Akos015896156

    11. Methyl ((2'-cyano-[1,1'-biphenyl]-4-yl)methyl)-l-valinate Hydrochloride

    12. Cs-w014480

    13. Hy-w013764

    14. (s)-methyl 2-(((2`-cyano-[1,1`-biphenyl]-4-yl)methyl)amino)-3-methylbutanoate Hydrochloride

    15. As-74409

    16. F11554

    17. N-(2'-cyanobiphenyl-4-ylmethyl)-l-valine Methyl Ester Hcl

    18. N-(2\'-cyanobiphenyl-4-ylmethyl)-l-valine Methyl Ester Hydrochloride

    19. N-[(2'-cyanobiphenyl-4-yl) Methyl]-(l)-valine Methyl Ester Hydrochloride

    20. N-[(2'-cyanobiphenyl-4-yl)methyl]-(l)-valine Methyl Ester Hydrochloride

    21. N-[(2'-cyanobiphenyl-4-yl)methyl]-(l)-valinemethyl Ester Hydrochloride

    22. (s)-methyl 2-(((2-cyano-[1,1-biphenyl]-4-yl)methyl)amino)-3-methylbutanoate Hcl

    23. L-valine,n-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-,methyl Ester,hydrochloride(1:1)

    24. Methyl N-[(2'-cyano[1,1'-biphenyl]-4-yl)methyl]-l-valinate--hydrogen Chloride (1/1)

    25. (s)-methyl 2-(((2'-cyano-[1,1'-biphenyl]-4-yl)-methyl)amino)-3-methylbutanoate Hydrochloride

    26. Methyl (2s)-2-[({2'-cyano-[1,1'-biphenyl]-4-yl}methyl)amino]-3-methylbutanoate Hydrochloride

    2.3 Create Date
    2007-10-09
    3 Chemical and Physical Properties
    Molecular Weight 358.9 g/mol
    Molecular Formula C20H23ClN2O2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count7
    Exact Mass358.1448057 g/mol
    Monoisotopic Mass358.1448057 g/mol
    Topological Polar Surface Area62.1 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity446
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2