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    CAS 162358-08-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 162358-08-9, Diethyl 2-acetamido-2-[2-(4-octylphenylethyl)malonate, Diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]propanedioate, Diethyl 2-(acetamido)-2-(2-(4-octylphenyl)ethyl)propanedioate, Fingolimod impurity 3, Propanedioic acid, (acetylamino)[2-(4-octylphenyl)ethyl]-, diethyl ester
    Molecular Formula
    C25H39NO5
    Molecular Weight
    433.6  g/mol
    InChI Key
    RYOKCHIAMHPMLV-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]propanedioate
    2.1.2 InChI
    InChI=1S/C25H39NO5/c1-5-8-9-10-11-12-13-21-14-16-22(17-15-21)18-19-25(26-20(4)27,23(28)30-6-2)24(29)31-7-3/h14-17H,5-13,18-19H2,1-4H3,(H,26,27)
    2.1.3 InChI Key
    RYOKCHIAMHPMLV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCCCCCC1=CC=C(C=C1)CCC(C(=O)OCC)(C(=O)OCC)NC(=O)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 162358-08-9

    2. Diethyl 2-acetamido-2-[2-(4-octylphenylethyl)malonate

    3. Diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]propanedioate

    4. Diethyl 2-(acetamido)-2-(2-(4-octylphenyl)ethyl)propanedioate

    5. Fingolimod Impurity 3

    6. Propanedioic Acid, (acetylamino)[2-(4-octylphenyl)ethyl]-, Diethyl Ester

    7. Schembl903628

    8. Dtxsid40431738

    9. Bcp14874

    10. Ex-a1405

    11. Mfcd09840446

    12. Zinc72399700

    13. Akos016003754

    14. Propanedioic Acid,2-(acetylamino)-2-[2-(4-octylphenyl)ethyl]-, 1,3-diethyl Ester

    15. Ac-25902

    16. Bs-49455

    17. Am20030094

    18. Ft-0666727

    19. Diethyl Acetamido-2-(4-octylphenyl)ethylmalonate

    20. Diethyl2-acetamido-2-(4-octylphenethyl)malonate

    21. J-009929

    22. Diethyl Acetamido[2-(4-octylphenyl)ethyl]propanedioate

    23. Diethyl 2-acetamido-2-[2-(4-octylphenyl)ethyl]malonate

    24. (4-octylphenethyl)(acetylamino)malonic Acid Diethyl Ester

    25. Diethyl 2-acetamido-2-(2-(4-octylphenyl)ethyl)propandioate

    26. 2-(acetylamino)-2-(2-(4-octylphenyl)ethyl)propanedioic Acid Diethyl Ester

    27. 2-(acetylamino)-2-[2(4-octylphenyl)ethyl]propanedioic Acid Diethylester

    28. Diethyl 2-acetamido-2-(4-octylphenethyl)malonate; Fingolimod Impurity 3

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 433.6 g/mol
    Molecular Formula C25H39NO5
    XLogP36.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count17
    Exact Mass433.28282334 g/mol
    Monoisotopic Mass433.28282334 g/mol
    Topological Polar Surface Area81.7 Ų
    Heavy Atom Count31
    Formal Charge0
    Complexity522
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1