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    Technical details about L-Asp(OtBu)NCA, learn more about the structure, uses, toxicity, action, side effects and more

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    L-Asp(OtBu)NCA

    PharmaCompass

    Farmhispania Group, a leading European CDMO in HPAPI Technologies & High Potency Fermentation.

    One Pharma aims to be one of the leading generic companies in Europe.

    2D Structure
    1. Also known as: 5545-52-8, N-cbz-l-aspartic acid 4-tert-butyl ester, (2s)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid, N-benzyloxycarbonyl-l-aspartic acid 4-tert-butyl ester, 4-tert-butyl hydrogen n-((phenylmethoxy)carbonyl)-l-aspartate, Cbz-l-aspartic 4-tert-butyl ester
    Molecular Formula
    C16H21NO6
    Molecular Weight
    323.34  g/mol
    InChI Key
    HLSLRFBLVZUVIE-LBPRGKRZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
    2.1.2 InChI
    InChI=1S/C16H21NO6/c1-16(2,3)23-13(18)9-12(14(19)20)17-15(21)22-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,19,20)/t12-/m0/s1
    2.1.3 InChI Key
    HLSLRFBLVZUVIE-LBPRGKRZSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)CC(C(=O)O)NC(=O)OCC1=CC=CC=C1
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 5545-52-8

    2. N-cbz-l-aspartic Acid 4-tert-butyl Ester

    3. (2s)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic Acid

    4. N-benzyloxycarbonyl-l-aspartic Acid 4-tert-butyl Ester

    5. 4-tert-butyl Hydrogen N-((phenylmethoxy)carbonyl)-l-aspartate

    6. Cbz-l-aspartic 4-tert-butyl Ester

    7. Z-l-aspartic Acid 4-tert-butyl Ester

    8. Cbz-l-aspartic Acid 4-tert-butyl Ester

    9. Z-asp(otbu)-oh.h2o

    10. Mfcd00042857

    11. (s)-2-(((benzyloxy)carbonyl)amino)-4-(tert-butoxy)-4-oxobutanoic Acid

    12. Cbz-asp(obut)-oh

    13. Z-asp(otbu)-oh.dcha

    14. Einecs 226-912-0

    15. Cbz-asp(o-t-bu)

    16. Z-asp(o-tbu)-oh

    17. Z-l-asp(otbu)-oh

    18. Z-asp(otbu)-oh?2o

    19. Schembl1143898

    20. Dtxsid90204015

    21. Zinc2391156

    22. Akos015889943

    23. Akos015924110

    24. L-aspartic Acid, N-[(phenylmethoxy)carbonyl]-, 4-(1,1-dimethylethyl)ester

    25. Cs-w011994

    26. Hy-w011278

    27. N-cbz-aspartic Acid 4-tert-butyl Ester

    28. As-11713

    29. Db-030162

    30. Z-asp(otbu)-oh, >=98.0% (tlc)

    31. M03044

    32. 545z528

    33. W-105562

    34. N-(benzyloxycarbonyl)-3-(tert-butoxycarbonyl)-l-alanine

    35. (s)-2-benzyloxycarbonylamino-succinic Acid 4-tert-butyl Ester

    36. (s)-2-benzyloxycarbonylamino-succinic Acid-4-tert-butyl Ester

    37. (s)-2-(benzyloxycarbonylamino)-4-tert-butoxy-4-oxobutanoic Acid

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 323.34 g/mol
    Molecular Formula C16H21NO6
    XLogP31.9
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count9
    Exact Mass323.13688739 g/mol
    Monoisotopic Mass323.13688739 g/mol
    Topological Polar Surface Area102 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity423
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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