methyl 2-{2-[(2-methylphenyl)carbamoyl]acetamido}-4-(methylsulfanyl)butanoate

• ChemBase编号: 749657
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: C(=O)(CC(=O)NC(C(=O)OC)CCSC)Nc1c(C)cccc1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)CC(=O)Nc1ccccc1C
• InChI: InChI=1S/C16H22N2O4S/c1-11-6-4-5-7-12(11)17-14(19)10-15(20)18-13(8-9-23-3)16(21)22-2/h4-7,13H,8-10H2,1-3H3,(H,17,19)(H,18,20)
• InChIKey: HZGZCJLCRNXACM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{2-[(2-methylphenyl)carbamoyl]acetamido}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-{2-[(2-methylphenyl)carbamoyl]acetamido}-4-(methylsulfanyl)butanoate
• 别名: methyl 2-({3-[(2-methylphenyl)amino]-3-oxopropanoyl}amino)-4-(methylthio)butanoate

理论计算性质

JChem

• Acid pKa: 12.276792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8774093
• LogD (pH = 7.4): 1.8774042
• Log P: 1.8774095
• 摩尔折射率: 91.4615 cm^3
• 极化性: 34.93207 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.54
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 9