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

• ChemBase编号: 201939
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: C(=O)(N[C@H](C(=O)O)CC(C)C)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)N[C@H](C(=O)O)CC(C)C)ccc1OC
• InChI: InChI=1S/C17H26N2O5/c1-11(2)9-13(16(20)21)19-17(22)18-8-7-12-5-6-14(23-3)15(10-12)24-4/h5-6,10-11,13H,7-9H2,1-4H3,(H,20,21)(H2,18,19,22)/t13-/m0/s1
• InChIKey: COWDUDUUKGMYOB-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257849
• PubChem CID: 1762589

理论计算性质

• Acid pKa: 3.8941467
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.47082946
• LogD (pH = 7.4): -1.134438
• Log P: 2.0821679
• 摩尔折射率: 89.4821 cm^3
• 极化性: 34.843334 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 9
• 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