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    CAS 4816-80-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 4816-80-2, (s)-2-(4-methylphenylsulfonamido)pentanedioic acid, N-tosyl-l-glutamic acid, N-(p-tolylsulphonyl)-l-glutamic acid, (+)-n-tosyl-l-glutamic acid, (2s)-2-(4-methylbenzenesulfonamido)pentanedioic acid
    Molecular Formula
    C12H15NO6S
    Molecular Weight
    301.32  g/mol
    InChI Key
    KKOZKXBAPIYWAT-JTQLQIEISA-N
    FDA UNII
    2HXU3N9FF3
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-[(4-methylphenyl)sulfonylamino]pentanedioic acid
    2.1.2 InChI
    InChI=1S/C12H15NO6S/c1-8-2-4-9(5-3-8)20(18,19)13-10(12(16)17)6-7-11(14)15/h2-5,10,13H,6-7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
    2.1.3 InChI Key
    KKOZKXBAPIYWAT-JTQLQIEISA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)NC(CCC(=O)O)C(=O)O
    2.1.5 Isomeric SMILES
    CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    2HXU3N9FF3
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 4816-80-2

    2. (s)-2-(4-methylphenylsulfonamido)pentanedioic Acid

    3. N-tosyl-l-glutamic Acid

    4. N-(p-tolylsulphonyl)-l-glutamic Acid

    5. (+)-n-tosyl-l-glutamic Acid

    6. (2s)-2-(4-methylbenzenesulfonamido)pentanedioic Acid

    7. C12h15no6s

    8. L-glutamic Acid, N-[(4-methylphenyl)sulfonyl]-

    9. N-p-tolylsulfonyl-l-glutamic Acid

    10. Tosylglutamic Acid

    11. N-[(4-methylphenyl)sulfonyl]-l-glutamic Acid

    12. 2hxu3n9ff3

    13. Tos-glu-oh

    14. N-((4-methylphenyl)sulfonyl)-l-glutamic Acid

    15. N-(p-toluenesulfonyl)-l-glutamic Acid

    16. N-p-tosyl-l-glutamic Acid

    17. Einecs 225-390-1

    18. Nsc-109186

    19. 2-(4-methylphenylsulfonamido)pentanedioic Acid

    20. Schembl255603

    21. Kkozkxbapiywat-jtqlqieisa-n

    22. Dtxsid301256419

    23. (+)-p-toluenesulfonylglutamic Acid

    24. Mfcd00020545

    25. (+)-toluene-p-sulphonylglutamic Acid

    26. Akos010386362

    27. Am81727

    28. Fd21349

    29. As-68614

    30. Cs-0310565

    31. Nalpha-(4-methylbenzenesulfonyl)-l-glutamic Acid

    32. (s)-2-(4-methylphenylsulfonamido)pentanedioicacid

    33. A871943

    34. J-500061

    35. Levomethadone Hydrochloride Impurity F [ep Impurity]

    36. 2-(4-methylphenylsulfonamido)pentanedioic Acid (tos-l-glu-oh)

    37. (2s)-2-(((4-methylphenyl)sulfonyl)amino)pentanedioic Acid

    2.3.2 Other Synonyms

    1. 4816-80-2

    2. Tosylglutamic Acid

    3. N-(p-tolylsulphonyl)-l-glutamic Acid

    4. N-(p-toluenesulfonyl)-l-glutamic Acid

    5. N-tosyl-l-glutamic Acid

    2.4 Create Date
    2005-07-14
    3 Chemical and Physical Properties
    Molecular Weight 301.32 g/mol
    Molecular Formula C12H15NO6S
    XLogP30.7
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area129
    Heavy Atom Count20
    Formal Charge0
    Complexity447
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1