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    CAS 124605-42-1

    PharmaCompass
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    2D Structure
    Also known as: 124605-42-1, (2r,3s)-n-boc-3-phenylisoserine methyl ester, Methyl (2r,3s)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate, (2r,3s)-n-tert-butoxycarbonyl-3-phenyl-isoserine methyl ester, Methyl (2r,3s)-n-tert-butoxycarbonyl-3-phenyl isoserinate, (2r,3s)-n-boc-3-phenylisoserinemethylester
    Molecular Formula
    C15H21NO5
    Molecular Weight
    295.33  g/mol
    InChI Key
    NCALQERIBRYGOK-NWDGAFQWSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
    2.1.2 InChI
    InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-11(12(17)13(18)20-4)10-8-6-5-7-9-10/h5-9,11-12,17H,1-4H3,(H,16,19)/t11-,12+/m0/s1
    2.1.3 InChI Key
    NCALQERIBRYGOK-NWDGAFQWSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NC(C1=CC=CC=C1)C(C(=O)OC)O
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)OC)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 124605-42-1

    2. (2r,3s)-n-boc-3-phenylisoserine Methyl Ester

    3. Methyl (2r,3s)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate

    4. (2r,3s)-n-tert-butoxycarbonyl-3-phenyl-isoserine Methyl Ester

    5. Methyl (2r,3s)-n-tert-butoxycarbonyl-3-phenyl Isoserinate

    6. (2r,3s)-n-boc-3-phenylisoserinemethylester

    7. Schembl6784979

    8. Methyl(2r,3s)-n-tert-butoxycarbonyl-3-phenylisoserinate

    9. Dtxsid501132493

    10. Amy16006

    11. Ac-517

    12. Mfcd09037385

    13. Zinc12506667

    14. Akos015964432

    15. Methyl (2r,3s)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoate

    16. As-11438

    17. Cs-0022808

    18. En300-88053

    19. F14147

    20. 605h421

    21. Methyl (2r,3s)-3-t-butoxycarbonylamino-2-hydroxy-3-phenylpropionate

    22. Methyl (2r,3s)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenylpropanoate

    23. (2r,3s)-2-hydroxy-3-(n-tertbutoxycarbonyl) Amino-3-phenyl-methyl Propionate

    24. (2r,3s)-2-hydroxy-3-(tert-butoxycarbonylamino)-3-phenylpropionic Acid Methyl Ester

    25. 3-(2,2-dimethyl-propoxycarbonylamino)-2-hydroxy-3-phenyl-propionic Acid Methyl Ester

    26. Benzenepropanoic Acid, Beta-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-hydroxy-, Methyl Ester, (alphar,betas)-

    27. Methyl (alphar,betas)-beta-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-hydroxybenzenepropanoate

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 295.33 g/mol
    Molecular Formula C15H21NO5
    XLogP31.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count7
    Exact Mass295.14197277 g/mol
    Monoisotopic Mass295.14197277 g/mol
    Topological Polar Surface Area84.9 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity358
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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