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    CAS 2378-95-2

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2378-95-2, (s)-diethyl 2-(4-(methylamino)benzamido)pentanedioate, Diethyl (2s)-2-[[4-(methylamino)benzoyl]amino]pentanedioate, Diethyl n-(4-(methylamino)benzoyl)-l-glutamate, N-(4-n-methylaminobenzoyl)-l-glutamic acid diethyl ester, L-glutamic acid, n-[4-(methylamino)benzoyl]-, diethyl ester
    Molecular Formula
    C17H24N2O5
    Molecular Weight
    336.4  g/mol
    InChI Key
    WBYNXAAEBPJETG-AWEZNQCLSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    diethyl (2S)-2-[[4-(methylamino)benzoyl]amino]pentanedioate
    2.1.2 InChI
    InChI=1S/C17H24N2O5/c1-4-23-15(20)11-10-14(17(22)24-5-2)19-16(21)12-6-8-13(18-3)9-7-12/h6-9,14,18H,4-5,10-11H2,1-3H3,(H,19,21)/t14-/m0/s1
    2.1.3 InChI Key
    WBYNXAAEBPJETG-AWEZNQCLSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)CCC(C(=O)OCC)NC(=O)C1=CC=C(C=C1)NC
    2.1.5 Isomeric SMILES
    CCOC(=O)CC[C@@H](C(=O)OCC)NC(=O)C1=CC=C(C=C1)NC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2378-95-2

    2. (s)-diethyl 2-(4-(methylamino)benzamido)pentanedioate

    3. Diethyl (2s)-2-[[4-(methylamino)benzoyl]amino]pentanedioate

    4. Diethyl N-(4-(methylamino)benzoyl)-l-glutamate

    5. N-(4-n-methylaminobenzoyl)-l-glutamic Acid Diethyl Ester

    6. L-glutamic Acid, N-[4-(methylamino)benzoyl]-, Diethyl Ester

    7. Diethyl N-(4-methylaminobenzoyl)-l-glutamate

    8. L-glutamic Acid, N-(4-(methylamino)benzoyl)-, Diethyl Ester

    9. L-glutamic Acid, N-(4-(methylamino)benzoyl)-, 1,5-diethyl Ester

    10. Diethyl N-(p-n-methylaminobenzoyl)glutamate

    11. L-glutamic Acid, N-[4-(methylamino)benzoyl]-, 1,5-diethyl Ester

    12. Einecs 219-161-5

    13. Nsc 121189

    14. Ec 219-161-5

    15. Schembl6648903

    16. Chembl4974505

    17. Dtxsid20883832

    18. Amy40386

    19. Caa37895

    20. Glutamic Acid, N-(p-(methylamino)benzoyl)-, Diethyl Ester, L-

    21. Zinc1557549

    22. Mfcd00136328

    23. Diethyl P-(methyl)aminobenzoylglutamate

    24. Bs-16228

    25. Cs-0151613

    26. Diethyl N-(p-methylaminobenzoyl)-l-glutamate

    27. D81869

    28. Diethyl N-[4-(n-methylamino)-benzoyl]glutamate

    29. A855112

    30. N-(4-methylaminobenzoyl)-l-glutamic Acid Diethyl Ester

    31. N-[4-(methylamino)benzoyl]-l-glutamic Acid Diethyl Ester

    2.3 Create Date
    2005-07-11
    3 Chemical and Physical Properties
    Molecular Weight 336.4 g/mol
    Molecular Formula C17H24N2O5
    XLogP32.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count11
    Exact Mass336.16852187 g/mol
    Monoisotopic Mass336.16852187 g/mol
    Topological Polar Surface Area93.7 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity419
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1