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    CAS 1194550-59-8

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    CAS 1194550-59-8
    Also known as: 1194550-59-8, Benzyl (s)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate, L-phenylalanine, 3-(methylsulfonyl)-, phenylmethyl ester, hydrochloride (1:1), Benzyl (2s)-2-amino-3-(3-methylsulfonylphenyl)propanoate;hydrochloride, Benzyl (s)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate hydrochloride, C17h20clno4s
    Molecular Formula
    C17H20ClNO4S
    Molecular Weight
    369.9  g/mol
    InChI Key
    QMFDSGLDMSBMLX-NTISSMGPSA-N
    FDA UNII
    2CJM9X7KEU
    1 2D Structure

    CAS 1194550-59-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    benzyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate;hydrochloride
    2.1.2 InChI
    InChI=1S/C17H19NO4S.ClH/c1-23(20,21)15-9-5-8-14(10-15)11-16(18)17(19)22-12-13-6-3-2-4-7-13;/h2-10,16H,11-12,18H2,1H3;1H/t16-;/m0./s1
    2.1.3 InChI Key
    QMFDSGLDMSBMLX-NTISSMGPSA-N
    2.1.4 Canonical SMILES
    CS(=O)(=O)C1=CC=CC(=C1)CC(C(=O)OCC2=CC=CC=C2)N.Cl
    2.1.5 Isomeric SMILES
    CS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)OCC2=CC=CC=C2)N.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    2CJM9X7KEU
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1194550-59-8

    2. Benzyl (s)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate

    3. L-phenylalanine, 3-(methylsulfonyl)-, Phenylmethyl Ester, Hydrochloride (1:1)

    4. Benzyl (2s)-2-amino-3-(3-methylsulfonylphenyl)propanoate;hydrochloride

    5. Benzyl (s)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate Hydrochloride

    6. C17h20clno4s

    7. Mfcd29919305

    8. Benzyl (s)-2-amino-3-[3-(methylsulfonyl)phenyl]propanoate Hydrochloride

    9. 2cjm9x7keu

    10. Bcp16302

    11. Akos027325417

    12. Ds-11624

    13. Hy-42938

    14. Cs-0043623

    15. F52939

    16. A926924

    17. Benzyl (s)-2-amino-3-(3-(methylsulfonyl)phenyl)propanoate Hcl

    18. (s)-benzyl2-amino-3-(3-(methylsulfonyl)phenyl)propanoatehydrochloride

    2.4 Create Date
    2009-12-22
    3 Chemical and Physical Properties
    Molecular Weight 369.9 g/mol
    Molecular Formula C17H20ClNO4S
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count7
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area94.8
    Heavy Atom Count24
    Formal Charge0
    Complexity479
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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