(2S)-2-acetamido-3-[(3-ethoxy-2-methyl-3-oxopropyl)sulfanyl]propanoic acid

• ChemBase编号: 159196
• 分子式: C11H19NO5S
• 平均质量: 277.33726
• 单一同位素质量: 277.09839371
• SMILES: [C@H](CSCC(C)C(=O)OCC)(NC(=O)C)C(=O)O
• Canonical SMILES: CCOC(=O)C(CSC[C@H](C(=O)O)NC(=O)C)C
• InChI: InChI=1S/C11H19NO5S/c1-4-17-11(16)7(2)5-18-6-9(10(14)15)12-8(3)13/h7,9H,4-6H2,1-3H3,(H,12,13)(H,14,15)/t7?,9-/m1/s1
• InChIKey: ATCRJIDPUIPCAG-NHSZFOGYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-3-[(3-ethoxy-2-methyl-3-oxopropyl)sulfanyl]propanoic acid
• IUPAC传统名: (2S)-2-acetamido-3-[(3-ethoxy-2-methyl-3-oxopropyl)sulfanyl]propanoic acid
• 别名: N-Acetyl-3-(2-carboxypropyl)thio]alanine Ethyl Ester; N-Acetyl-S-(2-carboxypropyl)-L-cysteine Ethyl Ester (Mixture of Diastereomers)

登记号

• PubChem SID: 162253331
• PubChem CID: 71312854

理论计算性质

• Acid pKa: 3.6709387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4942803
• LogD (pH = 7.4): -2.9843473
• Log P: 0.33260283
• 摩尔折射率: 67.2438 cm^3
• 极化性: 26.669018 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Light Yellow Oil

详细说明

Toronto Research Chemicals - A172020

Intermediate in the preparation of S-(2-Carboxypropyl)glutathione metabolites.