3-[(2,4-dimethylphenyl)sulfanyl]-2-(2H3)acetamidopropanoic acid

• ChemBase编号: 159244
• 分子式: C13H17NO3S
• 平均质量: 267.34398
• 单一同位素质量: 267.09291441
• SMILES: C(CSc1ccc(cc1C)C)(NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)NC(C(=O)O)CSc1ccc(cc1C)C
• InChI: InChI=1S/C13H17NO3S/c1-8-4-5-12(9(2)6-8)18-7-11(13(16)17)14-10(3)15/h4-6,11H,7H2,1-3H3,(H,14,15)(H,16,17)
• InChIKey: GVCYMYXCWXLIDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,4-dimethylphenyl)sulfanyl]-2-(^2H₃)acetamidopropanoic acid
• IUPAC传统名: 3-[(2,4-dimethylphenyl)sulfanyl]-2-(^2H₃)acetamidopropanoic acid
• 别名: (R/S)-N-Acetyl-S-(2,4-dimethylphenyl)cysteine-d3; 2,4-DPMA-d3; N-Acetyl-S-(2,4-dimethylbenzene)cysteine-d3(R/S Mixture)

登记号

• PubChem SID: 162253379
• PubChem CID: 71312874

理论计算性质

• Acid pKa: 3.998216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.56922626
• LogD (pH = 7.4): -1.0796705
• Log P: 2.0804226
• 摩尔折射率: 72.326 cm^3
• 极化性: 27.84448 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 126-128°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere