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    CAS 149690-12-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 149690-12-0, (2r,4s)-ethyl 5-([1,1'-biphenyl]-4-yl)-4-amino-2-methylpentanoate hydrochloride, (2r,4s)-4-amino-5-biphenyl-4-yl-2-methylpentanoic acid ethyl ester hydrochloride, (2r,4s)-ethyl 5-([1,1'-biphenyl]-4-yl)-4-amino-2-methylpentanoate hcl salt, Ethyl (2r,4s)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride, (2r,4s)-ethyl 5-([1,1'-biphenyl]-4-yl)-4-amino-2-methylpentanoate hcl
    Molecular Formula
    C20H26ClNO2
    Molecular Weight
    347.9  g/mol
    InChI Key
    MYJTZLYRAWUSLB-WSCVZUBPSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl (2R,4S)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride
    2.1.2 InChI
    InChI=1S/C20H25NO2.ClH/c1-3-23-20(22)15(2)13-19(21)14-16-9-11-18(12-10-16)17-7-5-4-6-8-17;/h4-12,15,19H,3,13-14,21H2,1-2H3;1H/t15-,19+;/m1./s1
    2.1.3 InChI Key
    MYJTZLYRAWUSLB-WSCVZUBPSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C(C)CC(CC1=CC=C(C=C1)C2=CC=CC=C2)N.Cl
    2.1.5 Isomeric SMILES
    CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)N.Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 149690-12-0

    2. (2r,4s)-ethyl 5-([1,1'-biphenyl]-4-yl)-4-amino-2-methylpentanoate Hydrochloride

    3. (2r,4s)-4-amino-5-biphenyl-4-yl-2-methylpentanoic Acid Ethyl Ester Hydrochloride

    4. (2r,4s)-ethyl 5-([1,1'-biphenyl]-4-yl)-4-amino-2-methylpentanoate Hcl Salt

    5. Ethyl (2r,4s)-4-amino-2-methyl-5-(4-phenylphenyl)pentanoate;hydrochloride

    6. (2r,4s)-ethyl 5-([1,1'-biphenyl]-4-yl)-4-amino-2-methylpentanoate Hcl

    7. Mfcd27955986

    8. Schembl597844

    9. Ambz0397

    10. Zfa69012

    11. Akos027324882

    12. Am85595

    13. Ac-28985

    14. Cs-13047

    15. Cs-0009332

    16. A854857

    17. (2r,4s)-4-amino-5-(biphenyl-4-yl)-2-methylpentanoic Acid Ethyl Ester Hcl

    18. (2r,4s)-ethyl 4-amino-5-(biphenyl-4-yl)-2-methylpentanoate Hydrochloride

    19. (2r,4s)-4-amino-5-biphenyl-4-yl-2-methyl-pentanoic Acid Ethyl Ester Hydrochloride

    20. (2r,4s)-4-amino-5-biphenyl-4-yl-2-methyl-pentanoic Acid Ethyl Ester Hydrochloride Salt

    21. (2r,4s)-ethyl 4-amino-5-(biphenyl-4-yl)-2-methylpentanoate Hydrochloride Salt

    22. (2r,4s)-ethyl5-([1,1'-biphenyl]-4-yl)-4-amino-2-methylpentanoatehydrochloride

    23. Ahu-377; (2r,4s)-4-amino-5-(biphenyl-4-yl)-2-methylpentanoic Acid Ethyl Ester Hydrochloride

    2.3 Create Date
    2008-11-03
    3 Chemical and Physical Properties
    Molecular Weight 347.9 g/mol
    Molecular Formula C20H26ClNO2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count8
    Exact Mass347.1652068 g/mol
    Monoisotopic Mass347.1652068 g/mol
    Topological Polar Surface Area52.3 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity344
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2