(2R)-2-(2H3)acetamido-3-[(methylcarbamoyl)sulfanyl]propanoic acid

• ChemBase编号: 159361
• 分子式: C7H12N2O4S
• 平均质量: 220.24618
• 单一同位素质量: 220.05177787
• SMILES: N(C(=O)SC[C@H](NC(=O)C)C(=O)O)C
• Canonical SMILES: CNC(=O)SC[C@@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1
• InChIKey: MXRPNYMMDLFYDL-YFKPBYRVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(^2H₃)acetamido-3-[(methylcarbamoyl)sulfanyl]propanoic acid
• IUPAC传统名: (2R)-2-(^2H₃)acetamido-3-[(methylcarbamoyl)sulfanyl]propanoic acid
• 别名: S-(N-Methylcarbamoyl)-N-(acetyl-d3)cysteine; N-Acetyl-d3-S-(N-methylcarbamoyl)-L-cysteine

登记号

• PubChem SID: 162253496
• PubChem CID: 46780036

理论计算性质

• Acid pKa: 3.5701087
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.90476
• LogD (pH = 7.4): -4.3338146
• Log P: -0.98057467
• 摩尔折射率: 50.7086 cm^3
• 极化性: 19.84878 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A186627

A urinary metabolite of the hepatotoxic experimental antitumour agent N-Methylformamide (NSC 3051) in mouse, rat and man.

参考文献

• Kestell, P., et al.: Biochem. Pharmacol., 35, 14, 2283 (1986)