2-({2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl}amino)acetic acid

• ChemBase编号: 469749
• 分子式: C13H18N2O4
• 平均质量: 266.29302
• 单一同位素质量: 266.12665707
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)c1ccccc1NCC(=O)O)(C)C
• InChI: InChI=1S/C13H18N2O4/c1-13(2,8-16)15-12(19)9-5-3-4-6-10(9)14-7-11(17)18/h3-6,14,16H,7-8H2,1-2H3,(H,15,19)(H,17,18)
• InChIKey: WDYCDTDQRDJIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl}amino)acetic acid
• IUPAC传统名: ({2-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl}amino)acetic acid
• 别名: [(2-{[(2-hydroxy-1,1-dimethylethyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 4.035598
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.8209261
• LogD (pH = 7.4): -2.4824016
• Log P: 0.6553733
• 摩尔折射率: 71.6608 cm^3
• 极化性: 26.547514 Å^3
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.72
• LOG S: -1.76
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6