(2R)-2-amino-3-{[(2H3)methylcarbamoyl]sulfanyl}propanoic acid

• ChemBase编号: 173458
• 分子式: C5H10N2O3S
• 平均质量: 178.2095
• 单一同位素质量: 178.04121319
• SMILES: N(C(=O)SC[C@H](N)C(=O)O)C
• Canonical SMILES: CNC(=O)SC[C@@H](C(=O)O)N
• InChI: InChI=1S/C5H10N2O3S/c1-7-5(10)11-2-3(6)4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)/t3-/m0/s1
• InChIKey: OCFIRCHPJWLACG-VKHMYHEASA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-{[(^2H₃)methylcarbamoyl]sulfanyl}propanoic acid
• IUPAC传统名: (2R)-2-amino-3-{[(^2H₃)methylcarbamoyl]sulfanyl}propanoic acid
• 别名: S-[(Methyl-d3-amino)carbonyl]-L-cysteine; L-Cysteine Methyl-d3-carbamate (Ester); S-(N-Methyl-d3-carbamoyl)-L-cysteine

登记号

• CAS号: 127633-26-5
• PubChem SID: 164229368
• PubChem CID: 46782208

理论计算性质

• Acid pKa: 1.925333
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0597472
• LogD (pH = 7.4): -3.1098733
• Log P: -3.0594873
• 摩尔折射率: 41.2648 cm^3
• 极化性: 16.415295 Å^3
• 极化表面积: 92.42 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 - M294492

A labelled metabolite of N-methylformamide and dimethylformamide (hepatotoxic formamides).

参考文献

• Scailteur, V., et al.: Toxicology, 29, 221 (1984)
• Kestell, P., et al.: Biochem. Pharmacol., 35, 2283 (1984)
• Slatter, J., et al.: Chem. Res. Toxicol., 4, 157 (1984)