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    CAS 20859-02-3

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    CAS 20859-02-3
    Also known as: 20859-02-3, 3-methyl-l-valine, (2s)-2-amino-3,3-dimethylbutanoic acid, H-tle-oh, (s)-2-amino-3,3-dimethylbutanoic acid, Valine, 3-methyl-
    Molecular Formula
    C6H13NO2
    Molecular Weight
    131.17  g/mol
    InChI Key
    NPDBDJFLKKQMCM-SCSAIBSYSA-N
    FDA UNII
    1E6RFC9IVP
    1 2D Structure

    CAS 20859-02-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-2-amino-3,3-dimethylbutanoic acid
    2.1.2 InChI
    InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m1/s1
    2.1.3 InChI Key
    NPDBDJFLKKQMCM-SCSAIBSYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C(C(=O)O)N
    2.1.5 Isomeric SMILES
    CC(C)(C)[C@@H](C(=O)O)N
    2.2 Other Identifiers
    2.2.1 UNII
    1E6RFC9IVP
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-adba

    2. 2-amino-3,3-dimethylbutanoic Acid

    3. 2-amino-3,3-dimethylbutanoic Acid, (dl)-isomer

    4. 2-amino-3,3-dimethylbutanoic Acid, (l)-isomer

    5. 2-amino-3,3-dimethylbutyric Acid

    6. D-tert-leucine

    7. Tert-leucine

    2.3.2 Depositor-Supplied Synonyms

    1. 20859-02-3

    2. 3-methyl-l-valine

    3. (2s)-2-amino-3,3-dimethylbutanoic Acid

    4. H-tle-oh

    5. (s)-2-amino-3,3-dimethylbutanoic Acid

    6. Valine, 3-methyl-

    7. L-valine, 3-methyl-

    8. 471-50-1

    9. L-tert Leucine

    10. (2s)-2-amino-3,3-dimethyl-butanoic Acid

    11. (s)-tert-butylglycine

    12. 1e6rfc9ivp

    13. Mfcd00064218

    14. 3-methyl-l-valin

    15. T-butylglycine

    16. (l)-tert-leucine

    17. L-2-amino-3,3-dimethylbutanoic Acid

    18. (s)-2-amino-3,3-dimethylbutyric Acid

    19. 2-amino-3,3-dimethylbutanoic Acid #

    20. Nsc-203785

    21. L-tertiary Leucine

    22. Tert-leu-oh

    23. L-tert-butylglycine

    24. Racemic Tert-leucine

    25. T-leucine

    26. L-t-butylglycine

    27. Racemic Tert-butylglycine

    28. L-tert-leucine, 99%

    29. Unii-1e6rfc9ivp

    30. (s)-tert-leucine

    31. H-l-tle-oh

    32. Schembl6433

    33. Dtxsid001017204

    34. Zinc164935

    35. Act00048

    36. Cs-d0917

    37. Str07808

    38. Akos015841183

    39. Ac-1454

    40. Ac-4269

    41. Nsc 203785

    42. 2(s)-amino-3,3-dimethyl-butyric Acid

    43. Hy-59140

    44. Am20090175

    45. L0147

    46. L-tert-leucine, Puriss., >=99.0% (nt)

    47. L-2720

    48. 859t023

    49. A827162

    50. J-500944

    51. Q2405866

    52. Z1270387253

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 131.17 g/mol
    Molecular Formula C6H13NO2
    XLogP3-1.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass131.094628657 g/mol
    Monoisotopic Mass131.094628657 g/mol
    Topological Polar Surface Area63.3 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity115
    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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