1,5-dimethyl (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)pentanedioate

• ChemBase编号: 219503
• 分子式: C18H26N2O7
• 平均质量: 382.40824
• 单一同位素质量: 382.17400118
• SMILES: C(=O)(N[C@H](C(=O)OC)CCC(=O)OC)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)CC[C@@H](C(=O)OC)NC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H26N2O7/c1-24-14-7-5-12(11-15(14)25-2)9-10-19-18(23)20-13(17(22)27-4)6-8-16(21)26-3/h5,7,11,13H,6,8-10H2,1-4H3,(H2,19,20,23)/t13-/m0/s1
• InChIKey: UCYVPEDWOATEFA-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)pentanedioate
• IUPAC传统名: 1,5-dimethyl (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)pentanedioate

登记号

• PubChem SID: 164275413
• PubChem CID: 16409405

理论计算性质

• Acid pKa: 14.213836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.766695
• LogD (pH = 7.4): 0.76669496
• Log P: 0.766695
• 摩尔折射率: 96.1371 cm^3
• 极化性: 37.772465 Å^3
• 极化表面积: 112.19 Å^2
• 可自由旋转的化学键: 12
• 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