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    CAS 1012341-48-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1012341-48-8, (r)-5-biphenyl-4-yl-4-tert-butoxycarbonylamino-2-methyl-pent-(e)-2-enoic acid, Schembl18765, Schembl30867, (2e,4r)-5-[1,1'-biphenyl]-4-yl-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-2-pentenoic acid, Ambz0394
    Molecular Formula
    C23H27NO4
    Molecular Weight
    381.5  g/mol
    InChI Key
    JXTNUXJSXXIIFE-VISDOYDDSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (E,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pent-2-enoic acid
    2.1.2 InChI
    InChI=1S/C23H27NO4/c1-16(21(25)26)14-20(24-22(27)28-23(2,3)4)15-17-10-12-19(13-11-17)18-8-6-5-7-9-18/h5-14,20H,15H2,1-4H3,(H,24,27)(H,25,26)/b16-14+/t20-/m0/s1
    2.1.3 InChI Key
    JXTNUXJSXXIIFE-VISDOYDDSA-N
    2.1.4 Canonical SMILES
    CC(=CC(CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)C(=O)O
    2.1.5 Isomeric SMILES
    C/C(=C\[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)NC(=O)OC(C)(C)C)/C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1012341-48-8

    2. (r)-5-biphenyl-4-yl-4-tert-butoxycarbonylamino-2-methyl-pent-(e)-2-enoic Acid

    3. Schembl18765

    4. Schembl30867

    5. (2e,4r)-5-[1,1'-biphenyl]-4-yl-4-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methyl-2-pentenoic Acid

    6. Ambz0394

    7. Dtxsid401116519

    8. Bcp13349

    9. Mfcd28386950

    10. Zinc112956930

    11. Am85443

    12. Ac-29322

    13. Ds-19201

    14. Cs-0009330

    15. A854856

    16. (2e,4r)-4-{[(tert-butoxy)carbonyl]amino}-2-methyl-5-(4-phenylphenyl)pent-2-enoic Acid

    17. (2e,4r)-5-(4-biphenylyl)-4-(tert-butoxycarbonylamino)-2-methyl-2-pentenoic Acid

    18. (e)-(r)-5-biphenyl-4-yl-4-tert-butoxycarbonylamino-2-methylpent-2-enoic Acid

    19. (r,e)-5-([1,1'-biphenyl]-4-yl)-4-((tert-butoxycarbonyl)amino)-2-methylpent-2-enoicacid

    20. (r,e)-5-([1,1'-biphenyl]-4-yl)-4-(boc-amino)-2-methylpent-2-enoic Acid

    2.3 Create Date
    2012-03-26
    3 Chemical and Physical Properties
    Molecular Weight 381.5 g/mol
    Molecular Formula C23H27NO4
    XLogP34.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count8
    Exact Mass381.19400834 g/mol
    Monoisotopic Mass381.19400834 g/mol
    Topological Polar Surface Area75.6 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity549
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1