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

• ChemBase编号: 214562
• 分子式: C15H22N2O3
• 平均质量: 278.34678
• 单一同位素质量: 278.16304257
• SMILES: C(=O)(Nc1c(ccc(c1)C)C)N[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)Nc1cc(C)ccc1C)C
• InChI: InChI=1S/C15H22N2O3/c1-5-10(3)13(14(18)19)17-15(20)16-12-8-9(2)6-7-11(12)4/h6-8,10,13H,5H2,1-4H3,(H,18,19)(H2,16,17,20)/t10?,13-/m0/s1
• InChIKey: PNPPPSHUAUNRTH-HQVZTVAUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270472
• PubChem CID: 16405391

理论计算性质

• Acid pKa: 4.19041
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.178975
• LogD (pH = 7.4): 0.46678188
• Log P: 3.506741
• 摩尔折射率: 78.7519 cm^3
• 极化性: 29.604267 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