2-{3-[(3-ethylphenyl)carbamoyl]propanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 832903
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: C(=O)(C(NC(=O)CCC(=O)Nc1cc(ccc1)CC)CCSC)O
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)CCC(=O)Nc1cccc(c1)CC
• InChI: InChI=1S/C17H24N2O4S/c1-3-12-5-4-6-13(11-12)18-15(20)7-8-16(21)19-14(17(22)23)9-10-24-2/h4-6,11,14H,3,7-10H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)
• InChIKey: YJBZMGFPWSHIBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-ethylphenyl)carbamoyl]propanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-{3-[(3-ethylphenyl)carbamoyl]propanamido}-4-(methylsulfanyl)butanoic acid
• 别名: 2-({4-[(3-ethylphenyl)amino]-4-oxobutanoyl}amino)-4-(methylthio)butanoic acid

理论计算性质

JChem

• Acid pKa: 3.67207
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.28293025
• LogD (pH = 7.4): -1.2077928
• Log P: 2.1087184
• 摩尔折射率: 95.8426 cm^3
• 极化性: 36.518375 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.36
• LOG S: -3.79
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 10