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    93267-04-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 93267-04-0, Boc-beta-iodo-ala-ome, Boc-3-iodo-l-alanine methyl ester, Boc-, A-iodo-ala-ome, N-(tert-butoxycarbonyl)-3-iodo-l-alanine methyl ester
    Molecular Formula
    C9H16INO4
    Molecular Weight
    329.13  g/mol
    InChI Key
    UGZBFCCHLUWCQI-LURJTMIESA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl (2R)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
    2.1.2 InChI
    InChI=1S/C9H16INO4/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4/h6H,5H2,1-4H3,(H,11,13)/t6-/m0/s1
    2.1.3 InChI Key
    UGZBFCCHLUWCQI-LURJTMIESA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NC(CI)C(=O)OC
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N[C@@H](CI)C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 93267-04-0

    2. Boc-beta-iodo-ala-ome

    3. Boc-3-iodo-l-alanine Methyl Ester

    4. Boc-

    5. A-iodo-ala-ome

    6. N-(tert-butoxycarbonyl)-3-iodo-l-alanine Methyl Ester

    7. (r)-methyl 2-(tert-butoxycarbonylamino)-3-iodopropanoate

    8. Boc-3-iodo-l-ala-ome

    9. N-boc-3-iodo-l-alanine Methyl Ester

    10. Methyl (r)-2-((tert-butoxycarbonyl)amino)-3-iodopropanoate

    11. Methyl (2r)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

    12. (s)-boc-b-iodo-ala-ome

    13. Methyl N-(tert-butoxycarbonyl)-3-iodo-l-alaninate

    14. Tert-butyl (r)-1-(methoxycarbonyl)-2-iodoethylcarbamate

    15. L-n-boc-3-iodoalanine Methyl Ester

    16. Boc-?-iodo-ala-ome

    17. (r)-boc-

    18. A-iodo-ala-ome

    19. Mfcd00216579

    20. N-boc-3-iodoalanine Methyl Ester

    21. Boc-ss-iodo-ala-ome

    22. Boc-ala(3-i)-ome

    23. Boc- Beta -iodo-ala-ome

    24. Amgly00017

    25. Schembl1519852

    26. Boc-beta-iodo-ala-ome, 99%

    27. Boc-3-iodo-alanine Methyl Ester

    28. Dtxsid80447838

    29. Boc-beta-iodo-alanine Methyl Ester

    30. Act10948

    31. Cs-m3115

    32. Zinc2558986

    33. Boc-beta-iodo-l-alanine Methyl Ester

    34. Akos005259631

    35. Gs-3464

    36. Ac-28349

    37. Hy-79676

    38. Boc-beta-iodo-ala-ome, >=96.0% (gc)

    39. Db-029539

    40. Am20120710

    41. B4044

    42. M03256

    43. 267b040

    44. Methyl (2r)-2-{[(tert-butoxy)carbonyl]amino}-3-iodopropanoate

    45. (r)-2-tert-butoxycarbonylamino-3-iodopropionic Acid Methyl Ester

    46. Alanine, N-[(1,1-dimethylethoxy)carbonyl]-3-iodo-, Methyl Ester

    47. Methyl (2r)-2-[(tert-butoxycarbonyl)amino]-3-iodopropanoate

    48. N-[(1,1-dimethylethoxy)carbonyl]-3-iodo-l-alanine Methyl Ester

    49. (l)-2-tert-butoxycarbonylamino-3-iodo-propionic Acid Methyl Ester (boc-l-ala(3-i)-ome)

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 329.13 g/mol
    Molecular Formula C9H16INO4
    XLogP31.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count6
    Exact Mass329.01241 g/mol
    Monoisotopic Mass329.01241 g/mol
    Topological Polar Surface Area64.6 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity237
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1