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

• ChemBase编号: 214519
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(Nc1c(c(ccc1)C)C)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1C)C)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C18H20N2O3/c1-12-7-6-10-15(13(12)2)19-18(23)20-16(17(21)22)11-14-8-4-3-5-9-14/h3-10,16H,11H2,1-2H3,(H,21,22)(H2,19,20,23)/t16-/m0/s1
• InChIKey: DFWZEARHHQWYMZ-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270429
• PubChem CID: 943830

理论计算性质

• Acid pKa: 4.0839105
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.401897
• LogD (pH = 7.4): 0.72201985
• Log P: 3.8310034
• 摩尔折射率: 89.7743 cm^3
• 极化性: 33.66095 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