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

• ChemBase编号: 159512
• 分子式: C7H8Cl3NO3S
• 平均质量: 292.56732
• 单一同位素质量: 290.92904716
• SMILES: ClC(=C(Cl)Cl)SC[C@H](NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)CSC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C7H8Cl3NO3S/c1-3(12)11-4(7(13)14)2-15-6(10)5(8)9/h4H,2H2,1H3,(H,11,12)(H,13,14)/t4-/m0/s1
• InChIKey: NBGLMNHGJFSOCH-BYPYZUCNSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(^2H₃)acetamido-3-[(trichloroethenyl)sulfanyl]propanoic acid
• IUPAC传统名: (2R)-2-(^2H₃)acetamido-3-[(trichloroethenyl)sulfanyl]propanoic acid
• 别名: N-(Acetyl-d3)-S-(1,2,2-trichloroethenyl)-L-cysteine; N-Ac-TCVC-d3; N-Acetyl-S-(trichlorovinyl)-L-cysteine-d3

登记号

• PubChem SID: 162253647
• PubChem CID: 71313014

理论计算性质

• Acid pKa: 3.1645155
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.501507
• LogD (pH = 7.4): -1.6424322
• Log P: 1.8090569
• 摩尔折射率: 80.6602 cm^3
• 极化性: 24.0903 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

详细说明

Toronto Research Chemicals - A189582

A novel labelled metabolite of Perchloroethene (PER) in humans after inhalation. It is an important biomarker for the glutathione dependent biotransformation of PER.

参考文献

• Urban, G., et al.: Xenobiotica, 24, 881 (1994)
• Birner, G., et al.: Drug Metab. Dispos., 24, 41 (1994)
• Dekant, W., et al.: Drug Metab. Dispos., 15, 702 (1994)