(2S)-2-{[(2,5-dimethylphenyl)carbamoyl]amino}-3-methylbutanoic acid

• ChemBase编号: 213741
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C14H20N2O3/c1-8(2)12(13(17)18)16-14(19)15-11-7-9(3)5-6-10(11)4/h5-8,12H,1-4H3,(H,17,18)(H2,15,16,19)/t12-/m0/s1
• InChIKey: OYTAJXPYIJSESD-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(2,5-dimethylphenyl)carbamoyl]amino}-3-methylbutanoic acid
• IUPAC传统名: (2S)-2-{[(2,5-dimethylphenyl)carbamoyl]amino}-3-methylbutanoic acid

登记号

• PubChem SID: 164269651
• PubChem CID: 946641

理论计算性质

• Acid pKa: 4.1419096
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6883633
• LogD (pH = 7.4): -0.009955865
• Log P: 3.0621722
• 摩尔折射率: 74.1509 cm^3
• 极化性: 27.768328 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 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