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    CAS 86978-24-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 86978-24-7, (z)-2-(2-tert-butoxycarbonylaminothiazol-4-yl)-2-pentenoic acid, (z)-2-(2-t-butoxycarbonylaminothiazol-4-yl)-2-pentenoic acid, (z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid, (z)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-propylidene-4-thiazoleacetic acid, Btpa
    Molecular Formula
    C13H18N2O4S
    Molecular Weight
    298.36  g/mol
    InChI Key
    XIXNSLABECPEMI-VURMDHGXSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic acid
    2.1.2 InChI
    InChI=1S/C13H18N2O4S/c1-5-6-8(10(16)17)9-7-20-11(14-9)15-12(18)19-13(2,3)4/h6-7H,5H2,1-4H3,(H,16,17)(H,14,15,18)/b8-6-
    2.1.3 InChI Key
    XIXNSLABECPEMI-VURMDHGXSA-N
    2.1.4 Canonical SMILES
    CCC=C(C1=CSC(=N1)NC(=O)OC(C)(C)C)C(=O)O
    2.1.5 Isomeric SMILES
    CC/C=C(/C1=CSC(=N1)NC(=O)OC(C)(C)C)\C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 86978-24-7

    2. (z)-2-(2-tert-butoxycarbonylaminothiazol-4-yl)-2-pentenoic Acid

    3. (z)-2-(2-t-butoxycarbonylaminothiazol-4-yl)-2-pentenoic Acid

    4. (z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoic Acid

    5. (z)-2-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-propylidene-4-thiazoleacetic Acid

    6. Btpa

    7. Eatb

    8. (z)-2-(2-((tert-butoxycarbonyl)amino)-thiazol-4-yl)pent-2-enoic Acid

    9. (z)-2-(2-t-butoxycarbonylamino-4-thiazolyl)pent-2-enoic Acid

    10. Ec 430-100-3

    11. Schembl4755227

    12. Schembl4755230

    13. (z)-2-(2-tert-butoxycarbonylamino-4-thiazolyl)-2-pentenoic Acid

    14. Amy22347

    15. Bcp22683

    16. (z)-2-(2-((tert-butoxycarbonyl)amino)thiazol-4-yl)pent-2-enoicacid

    17. Mfcd08458237

    18. Zinc21300534

    19. Akos015896643

    20. Bcp9000634

    21. Ds-1869

    22. Cs-0153944

    23. 978b247

    24. A841894

    25. J-502579

    26. (z)-2-(2-(boc-amino)thiazol-4-yl)pent-2-enoic Acid

    27. (z)-2-(2-t-butoxycarbonylaminothiazol-4- Yl) -2-pentenoic Acid

    28. (2z)-2-(2-{[(tert-butoxy)carbonyl]amino}-1,3-thiazol-4-yl)pent-2-enoic Acid

    29. 2-[2-(tert-butoxycarbonylamino)thiazol-4-yl]pent-2-enoic Acid;(z)-2-(2-((tert-butoxycarbonyl)amino)thiazol-4-yl)pent-2-enoic Acid

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 298.36 g/mol
    Molecular Formula C13H18N2O4S
    XLogP32.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count6
    Exact Mass298.09872823 g/mol
    Monoisotopic Mass298.09872823 g/mol
    Topological Polar Surface Area117 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity404
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1