(2S)-2-{[(3,4-dimethylphenyl)carbamoyl]amino}-4-methylpentanoic acid

• ChemBase编号: 214387
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)Nc1cc(c(cc1)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C15H22N2O3/c1-9(2)7-13(14(18)19)17-15(20)16-12-6-5-10(3)11(4)8-12/h5-6,8-9,13H,7H2,1-4H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
• InChIKey: IEIZPKZVTIAVJQ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(3,4-dimethylphenyl)carbamoyl]amino}-4-methylpentanoic acid
• IUPAC传统名: (2S)-2-{[(3,4-dimethylphenyl)carbamoyl]amino}-4-methylpentanoic acid

登记号

• PubChem SID: 164270297
• PubChem CID: 945102

理论计算性质

• Acid pKa: 4.011268
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.9301208
• LogD (pH = 7.4): 0.27621597
• Log P: 3.4287872
• 摩尔折射率: 78.8289 cm^3
• 极化性: 29.603573 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds