CAS 52-66-4

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CHEMISTRY

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Chemistry

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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

CAS 52-66-4

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 Formula	C₅H₁₁NO₂S
Molecular Weight	149.21 g/mol
XLogP3	-1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	149.05104977 g/mol
Monoisotopic Mass	149.05104977 g/mol
Topological Polar Surface Area	64.3 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	124
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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.)

BUILDING BLOCK

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