2-methyl-2-[(4-methylphenyl)amino]propanoic acid

• ChemBase编号: 310461
• 分子式: C11H15NO2
• 平均质量: 193.2423
• 单一同位素质量: 193.11027873
• SMILES: C(C(=O)O)(Nc1ccc(cc1)C)(C)C
• Canonical SMILES: OC(=O)C(Nc1ccc(cc1)C)(C)C
• InChI: InChI=1S/C11H15NO2/c1-8-4-6-9(7-5-8)12-11(2,3)10(13)14/h4-7,12H,1-3H3,(H,13,14)
• InChIKey: SDRDMLFVFFTPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[(4-methylphenyl)amino]propanoic acid
• IUPAC传统名: 2-methyl-2-[(4-methylphenyl)amino]propanoic acid
• 别名: 2-methyl-N-(4-methylphenyl)alanine

登记号

• CAS号: 117755-94-9
• MDL号: MFCD05229112

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0801909
• LogD (pH = 7.4): -0.26421452
• Log P: 1.369527
• 摩尔折射率: 56.5848 cm^3
• 极化性: 21.107803 Å^3
• 极化表面积: 49.33 Å^2