(2R)-2-(2H3)acetamido-3-{[(2Z)-4-hydroxybut-2-en-1-yl]sulfanyl}propanoic acid

• ChemBase编号: 159300
• 分子式: C9H15NO4S
• 平均质量: 233.2847
• 单一同位素质量: 233.07217897
• SMILES: C(=C\CO)\CSC[C@H](NC(=O)C)C(=O)O
• Canonical SMILES: OC/C=C\CSC[C@@H](C(=O)O)NC(=O)C
• InChI: InChI=1S/C9H15NO4S/c1-7(12)10-8(9(13)14)6-15-5-3-2-4-11/h2-3,8,11H,4-6H2,1H3,(H,10,12)(H,13,14)/b3-2-/t8-/m0/s1
• InChIKey: CGYFKBWVTSXRDZ-KZUAUGPASA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(^2H₃)acetamido-3-{[(2Z)-4-hydroxybut-2-en-1-yl]sulfanyl}propanoic acid
• IUPAC传统名: (2R)-2-(^2H₃)acetamido-3-{[(2Z)-4-hydroxybut-2-en-1-yl]sulfanyl}propanoic acid
• 别名: cis-N-Acetyl-S-(4-hydroxy-2-butenyl)-L-cysteine-d3; cis-N-Acetyl-S-(4-hydroxy-2-buten-1-yl)-L-cysteine-d3

登记号

• PubChem SID: 162253435
• PubChem CID: 71312909

理论计算性质

• Acid pKa: 3.924493
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1730661
• LogD (pH = 7.4): -3.7917337
• Log P: -0.59096783
• 摩尔折射率: 58.9785 cm^3
• 极化性: 22.56307 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A178647

Labelled cis-N-Acetyl-S-(4-hydroxy-2-buten-1-yl)-L-cysteine can be the cis-metabolite of Butadiene monoepoxide (BMO), a mutagen and carcinogen compound.