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    CAS 84793-24-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 84793-24-8, Ethyl (2s)-2-[(4s)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate, N-[1-(s)-ethoxycarbonyl-3-phenylpropyl]-l-alanine-n-carboxyanhydride, Nq2zf6yuh8, N-[1-(s)-(+)-ethoxycarbonyl-3-phenylpropyl]-l-alanyl carboxyanhydride, Ethyl (s)-2-[(s)-4-methyl-2,5-dioxo-3-oxazolidinyl]-4-phenylbutanoate
    Molecular Formula
    C16H19NO5
    Molecular Weight
    305.32  g/mol
    InChI Key
    GFZFELCFSBCPDB-AAEUAGOBSA-N
    FDA UNII
    NQ2ZF6YUH8
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl (2S)-2-[(4S)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate
    2.1.2 InChI
    InChI=1S/C16H19NO5/c1-3-21-15(19)13(10-9-12-7-5-4-6-8-12)17-11(2)14(18)22-16(17)20/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13-/m0/s1
    2.1.3 InChI Key
    GFZFELCFSBCPDB-AAEUAGOBSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C(CCC1=CC=CC=C1)N2C(C(=O)OC2=O)C
    2.1.5 Isomeric SMILES
    CCOC(=O)[C@H](CCC1=CC=CC=C1)N2[C@H](C(=O)OC2=O)C
    2.2 Other Identifiers
    2.2.1 UNII
    NQ2ZF6YUH8
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 84793-24-8

    2. Ethyl (2s)-2-[(4s)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutanoate

    3. N-[1-(s)-ethoxycarbonyl-3-phenylpropyl]-l-alanine-n-carboxyanhydride

    4. Nq2zf6yuh8

    5. N-[1-(s)-(+)-ethoxycarbonyl-3-phenylpropyl]-l-alanyl Carboxyanhydride

    6. Ethyl (s)-2-[(s)-4-methyl-2,5-dioxo-3-oxazolidinyl]-4-phenylbutanoate

    7. Ethyl (s)-2-[(s)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl]-4-phenylbutyrate

    8. N-[1-(s)-(ethoxycarbony1)-3-phenylpropyl]-l-alanine-n-carboxyanhydride

    9. Ethyl (s)-2-((s)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl)-4-phenylbutyrate

    10. N-(1(s)-ethoxycarbonyl-3-phenylpropyl)-l-alanine N-carboxyanhydride

    11. Mfcd00272296

    12. Ethyl (2s)-2-((4s)-4-methyl-2,5-dioxo-1,3-oxazolidin-3-yl)-4-phenylbutanoate

    13. Unii-nq2zf6yuh8

    14. Ec 430-360-8

    15. Schembl1998125

    16. Dtxsid10432893

    17. N-(1-(s)-ethoxycarbonyl-3-phenylpropyl)-l-alanyl-n-carboxyanhydride

    18. Akos015920229

    19. Zinc100009575

    20. Cs-w012094

    21. Ac-17998

    22. As-72504

    23. E1423

    24. F11553

    25. 793e248

    26. A840927

    27. J-520479

    28. N-(1-(s)-ethoxycarbonyl-3-phenylpropyl)-1-alanyl-carboxyanhydride

    29. Ethyl(s)-2-[(s)-4-methyl-2,5-dioxo-3-oxazolidinyl]-4-phenylbutanoate

    30. N-[1-(s)-(ethoxycarbony1)-3-phenylpropyl]-l-alanine-ncarboxyanhydride

    31. (2s)-2-[(4s)-4-methyl-2,5-dioxo-3-oxazolidinyl]-4-phenylbutanoic Acid Ethyl Ester

    32. N-((s)-1-ethoxycarbonyl-3-phenylpropyl)-l-alanine-n-carboxylic Anhydride

    33. N-[1-(s)-(+)-ethoxycarbonyl-3-phenylpropyl]-l-alanyl Carboxyanhydride, 97%

    34. N-[1-(s)-ethoxycarbonyl-3-phenylpropyl]-n-carboxy-l-alanine Anhydride (nepa-nca)

    35. N-[1-(s)-ethoxycarbonyl-3-phenylpropyl]-n-carboxy-l-alanine Anhydride(nepa-nca)

    36. 3-oxazolidineacetic Acid, 4-methyl-2,5-dioxo-.alpha.-(2-phenylethyl)-, Ethyl Ester, (.alpha.s,4s)-

    37. Ethyl (.alpha.s,4s)-4-methyl-2,5-dioxo-.alpha.-(2-phenylethyl)-3-oxazolidineacetate

    38. Ethyl (2s)-2-[(4s)-4-methyl-2,5-bis(oxidanylidene)-1,3-oxazolidin-3-yl]-4-phenyl-butanoate

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 305.32 g/mol
    Molecular Formula C16H19NO5
    XLogP32.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count7
    Exact Mass305.12632271 g/mol
    Monoisotopic Mass305.12632271 g/mol
    Topological Polar Surface Area72.9 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity430
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1