(2R)-2-propanamido-3-sulfanylpropanoic acid

• ChemBase编号: 176948
• 分子式: C6H11NO3S
• 平均质量: 177.22144
• 单一同位素质量: 177.04596422
• SMILES: SC[C@H](NC(=O)CC)C(=O)O
• Canonical SMILES: SC[C@@H](C(=O)O)NC(=O)CC
• InChI: InChI=1S/C6H11NO3S/c1-2-5(8)7-4(3-11)6(9)10/h4,11H,2-3H2,1H3,(H,7,8)(H,9,10)/t4-/m0/s1
• InChIKey: KBBJNRLWAGIQLW-BYPYZUCNSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-propanamido-3-sulfanylpropanoic acid
• IUPAC传统名: (2R)-2-propanamido-3-sulfanylpropanoic acid
• 别名: N-(1-Oxopropyl)-L-cysteine; N-Propionyl-cysteine; N-Propionylcysteine; N-Propionyl-L-cysteine

登记号

• CAS号: 2885-79-2
• PubChem SID: 164232858
• PubChem CID: 151048

理论计算性质

• Acid pKa: 3.931257
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.5863732
• LogD (pH = 7.4): -3.2088332
• Log P: -0.010776895
• 摩尔折射率: 42.2943 cm^3
• 极化性: 16.661419 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P786800

It is used as a reducing agent for hair in permanent waves. It does not damage the hair (as thioglycolic acid does); it is nontoxic, and does not harm the eyes or the mucous membranes.

参考文献

• Batterham, M., et al.: Eur. J. Clin. Nutrition, 55, 107 (2001)