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    CAS 52-66-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 52-66-4, 2-amino-3-mercapto-3-methylbutanoic acid, 3-sulfanylvaline, 3,3-dimethyl-dl-cysteine, Dl-3-mercaptovaline, Dl-beta-mercaptovaline
    Molecular Formula
    C5H11NO2S
    Molecular Weight
    149.21  g/mol
    InChI Key
    VVNCNSJFMMFHPL-UHFFFAOYSA-N
    FDA UNII
    2XOP7Y1H98
    3-Mercapto-D-valine. The most characteristic degradation product of the penicillin antibiotics. It is used as an antirheumatic and as a chelating agent in Wilson's disease.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-amino-3-methyl-3-sulfanylbutanoic acid
    2.1.2 InChI
    InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)
    2.1.3 InChI Key
    VVNCNSJFMMFHPL-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C(C(=O)O)N)S
    2.2 Other Identifiers
    2.2.1 UNII
    2XOP7Y1H98
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Beta,beta Dimethylcysteine

    2. Beta,beta-dimethylcysteine

    3. Copper Penicillaminate

    4. Cuprenil

    5. Cuprimine

    6. D 3 Mercaptovaline

    7. D Penicillamine

    8. D-3-mercaptovaline

    9. D-penicillamine

    10. Dimethylcysteine

    11. Mercaptovaline

    12. Metalcaptase

    13. Penicillaminate, Copper

    14. Penicillamine

    2.3.2 Depositor-Supplied Synonyms

    1. 52-66-4

    2. 2-amino-3-mercapto-3-methylbutanoic Acid

    3. 3-sulfanylvaline

    4. 3,3-dimethyl-dl-cysteine

    5. Dl-3-mercaptovaline

    6. Dl-beta-mercaptovaline

    7. Beta-mercaptovaline

    8. D,l-penicillamine

    9. (+-)-penicillamine

    10. 2-amino-3-methyl-3-sulfanylbutanoic Acid

    11. 3-mercaptovaline

    12. 2-amino-3-mercapto-3-methylbutyric Acid

    13. Valine, 3-mercapto-

    14. Dl-valine, 3-mercapto-

    15. Mfcd00004856

    16. (+/-)-penicillamine

    17. Dl-.beta.-mercaptovaline

    18. Nsc241261

    19. Penicillamine, (+/-)-

    20. H-pen-oh

    21. 2xop7y1h98

    22. Chebi:50868

    23. Dimethylcysteine

    24. Nsc-22880

    25. Nsc-44656

    26. 3,3-dimethylcysteine

    27. Penicillamin

    28. Beta-thiovaline

    29. H-beta,beta-dimethyl-cys-oh;h-beta-mercapto-val-oh

    30. D-penicilamine

    31. D-mercaptovaline

    32. Cysteine, 3,3-dimethyl-

    33. .beta.,.beta.-dimethylcysteine

    34. Penicillamina [dcit]

    35. Dl-beta,beta-dimethylcysteine

    36. Valine, 3-mercapto-, Dl-

    37. Valine, 3-mercapto

    38. Beta,beta-dimethylcysteine

    39. Penicilamina [inn-spanish]

    40. Penicillaminum [inn-latin]

    41. Valine, 3-mercapto-, L-

    42. 4-04-00-03228 (beilstein Handbook Reference)

    43. Einecs 200-147-2

    44. Nsc 22880

    45. Nsc 44656

    46. Brn 2039817

    47. Unii-2xop7y1h98

    48. Penicilllamine

    49. D-penicyllamine

    50. 2-amino-3-methyl-3-sulfanyl-butanoic Acid

    51. Mfcd00064302

    52. L-3-mercaptovaline

    53. 3-sulfanylvaline #

    54. 3-mercapto-dl-valine

    55. L-penicillamine-[d6]

    56. Nsc-81988

    57. Dl-dmc

    58. .beta.-thiovaline

    59. Penicillamine, Dl-

    60. Nciopen2_000958

    61. Schembl57527

    62. .beta.-mercaptovaline

    63. Mls006011473

    64. Chembl13239

    65. Spectrum1500464

    66. Dtxsid7044687

    67. Hms500p16

    68. Hms1920f10

    69. Hms2094g19

    70. Hms3259k09

    71. Hms3714e05

    72. Penicillamine Dl-form [mi]

    73. Bcp24237

    74. Nsc22880

    75. Nsc44656

    76. Nsc81988

    77. Bbl013214

    78. Ccg-40247

    79. S5962

    80. Stk249738

    81. Akos000121093

    82. Akos016843630

    83. Ab87081

    84. Cs-w018173

    85. Hy-w017457

    86. Nc00476

    87. 2-amino-3-mercapto-3-methylbutanoicacid

    88. Ncgc00018283-03

    89. Nci60_001936

    90. Smr000059161

    91. Sy046568

    92. Sy049414

    93. Vs-03708

    94. Sbi-0051475.p003

    95. Db-021813

    96. Db-040965

    97. Ft-0624341

    98. Ft-0625502

    99. Ft-0627604

    100. P0025

    101. En300-95022

    102. P-1290

    103. Ab00052067_10

    104. Ab00052067_11

    105. Ab00375988-03

    106. (2rs)-2-amino-3-methyl-3-sulfanyl-butanoic Acid

    107. Sr-05000001692

    108. Sr-05000001692-1

    109. Q27122242

    110. (2r)-2-amino-3-methyl-3-sulfanylbutanoic Acidl-beta,beta-dimethylcysteine

    111. L-(+)-2-amino-3-mercapto-3-methylbutanoic Acid

    112. A,

    113. A-dimethyl-l-cysteine

    114. Beta,beta-dimethyl-dl-cysteine, Dl-2-amino-3-mercapto-3-methylbutanoic Acid

    115. 2-amino-3-mercapto-3-methyl-butyric Acid #3: Please Note: Alphabetic Order Of Prefixes Ignored While Selecting Parent Chain

    2.4 Create Date
    2005-03-25
    3 Chemical and Physical Properties
    Molecular Weight 149.21 g/mol
    Molecular Formula C5H11NO2S
    XLogP3-1.8
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass149.05104977 g/mol
    Monoisotopic Mass149.05104977 g/mol
    Topological Polar Surface Area64.3 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity124
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antidotes

    Agents counteracting or neutralizing the action of POISONS. (See all compounds classified as Antidotes.)

    Antirheumatic Agents

    Drugs that are used to treat RHEUMATOID ARTHRITIS. (See all compounds classified as Antirheumatic Agents.)

    Chelating Agents

    Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS. (See all compounds classified as Chelating Agents.)