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    2-[(2-AMINO-THIAZOL-4-YL)-CARBOXY-METHYLENEAMINOOXY]-2-METHYL-PROPIONIC ACID TERT-BUTYL ESTER

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 86299-47-0, (z)-2-amino-alpha-[1-(tert-butoxycarbonyl)]-1-methylethoxyimino-4-thiazolacetic acid, (2z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid, (z)-2-amino-alpha-[1-(tert-butoxycarbonyl)]-1-1-methylethoxyimino-4-thiazolacetic acid, Mfcd00071569, (z)-2-(2-aminothiazol-4-yl)-2-[(1-tert-butoxycarbonyl-1-methylethoxy)imino]acetic acid
    Molecular Formula
    C13H19N3O5S
    Molecular Weight
    329.37  g/mol
    InChI Key
    FNRZBOJFRDVEOG-PXNMLYILSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid
    2.1.2 InChI
    InChI=1S/C13H19N3O5S/c1-12(2,3)20-10(19)13(4,5)21-16-8(9(17)18)7-6-22-11(14)15-7/h6H,1-5H3,(H2,14,15)(H,17,18)/b16-8-
    2.1.3 InChI Key
    FNRZBOJFRDVEOG-PXNMLYILSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)C(C)(C)ON=C(C1=CSC(=N1)N)C(=O)O
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)C(C)(C)O/N=C(/C1=CSC(=N1)N)\C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 86299-47-0

    2. (z)-2-amino-alpha-[1-(tert-butoxycarbonyl)]-1-methylethoxyimino-4-thiazolacetic Acid

    3. (2z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic Acid

    4. (z)-2-amino-alpha-[1-(tert-butoxycarbonyl)]-1-1-methylethoxyimino-4-thiazolacetic Acid

    5. Mfcd00071569

    6. (z)-2-(2-aminothiazol-4-yl)-2-[(1-tert-butoxycarbonyl-1-methylethoxy)imino]acetic Acid

    7. Mls000714253

    8. Schembl2833601

    9. Chembl3212852

    10. (z)-(2-aminothiazole-4-yl)-2-(tert-butoxycarbonyl)isopropoxyimino)acetic Acid

    11. (z)-2-(2-amino-4-thiazolyl)-2-[[[1-(tert-butoxy)-2-methyl-1-oxo-2-propyl]oxy]imino]acetic Acid

    12. Ac-075

    13. Akos000520616

    14. Cs-w006175

    15. Am101387

    16. As-13249

    17. Ls-14237

    18. Smr000274233

    19. 299a470

    20. Sr-01000314746

    21. J-502583

    22. Sr-01000314746-1

    23. (z)-2-amino-alpha-[1-(tert-butoxycarbonyl)]-1-1-methylethoxyimino-4

    24. (z)-(2-amino-alpha-[1-(tert-butoxycarbonyl)]-1-methylethoxyimino-4-thiazolacetic Acid

    25. (z)-2-(2-tert-butoxycarbonylprop-2-oxyimino)-2-(2-amino-thiazol-4-yl) Acetic Acid

    26. (z)-2-(2-tert-butoxycarbonylprop-2-oxyimino)-2-(2-amino-thiazol-4-yl)acetic Acid

    27. (z)-2-amino-alpha-[1-(tert-butoxycarbonyl)]-1-methylethoxyimino-4-thiazolaceticacid

    28. (z)-2-(2-aminothiazol-4-yl)-2-(((1-(tert-butoxy)-2-methyl-1-oxopropan-2-yl)oxy)imino)aceticacid

    29. 2-[1-(2-aminothiazol-4-yl)-1-carboxy-meth-(z)-ylideneaminooxy]-2-methylpropanoic Acid Tert-butyl Ester

    2.3 Create Date
    2005-09-17
    3 Chemical and Physical Properties
    Molecular Weight 329.37 g/mol
    Molecular Formula C13H19N3O5S
    XLogP32.4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count7
    Exact Mass329.10454189 g/mol
    Monoisotopic Mass329.10454189 g/mol
    Topological Polar Surface Area152 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity473
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1