(2R)-2-(2H3)acetamido-3-({[4-(pyridin-2-yl)phenyl]methyl}sulfanyl)propanoic acid

• ChemBase编号: 159427
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: c1cccnc1c1ccc(cc1)CSC[C@H](NC(=O)C)C(=O)O
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)CSCc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C17H18N2O3S/c1-12(20)19-16(17(21)22)11-23-10-13-5-7-14(8-6-13)15-4-2-3-9-18-15/h2-9,16H,10-11H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1
• InChIKey: XZBPUXNKKKMWON-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-(^2H₃)acetamido-3-({[4-(pyridin-2-yl)phenyl]methyl}sulfanyl)propanoic acid
• IUPAC传统名: (2R)-2-(^2H₃)acetamido-3-({[4-(pyridin-2-yl)phenyl]methyl}sulfanyl)propanoic acid
• 别名: N-(Acetyl-d3)-S-[4-(2-pyridinyl)benzyl]-L-cysteine

登记号

• PubChem SID: 162253562
• PubChem CID: 71312978

理论计算性质

• Acid pKa: 3.8790855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6141338
• LogD (pH = 7.4): -1.0202346
• Log P: 1.3191595
• 摩尔折射率: 89.5875 cm^3
• 极化性: 36.20308 Å^3
• 极化表面积: 79.29 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 - A187622

A labelled metabolite of Atazanavir (A790051).