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

• ChemBase编号: 201560
• 分子式: C16H24N2O5
• 平均质量: 324.37216
• 单一同位素质量: 324.16852188
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)N[C@H](C(=O)O)C(C)C)ccc1OC
• InChI: InChI=1S/C16H24N2O5/c1-10(2)14(15(19)20)18-16(21)17-8-7-11-5-6-12(22-3)13(9-11)23-4/h5-6,9-10,14H,7-8H2,1-4H3,(H,19,20)(H2,17,18,21)/t14-/m0/s1
• InChIKey: YJOKITQTAGHBMF-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257470
• PubChem CID: 1760384

理论计算性质

• Acid pKa: 3.8225877
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.035168603
• LogD (pH = 7.4): -1.5363116
• Log P: 1.7155528
• 摩尔折射率: 84.8041 cm^3
• 极化性: 33.01173 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 8
• 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