(2S)-2-{[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}-3-phenylpropanoic acid

• ChemBase编号: 223942
• 分子式: C22H22N2O5S
• 平均质量: 426.48548
• 单一同位素质量: 426.12494281
• SMILES: c1(sc(nc1C)c1cc(c(cc1)OC)OC)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(s1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)C
• InChI: InChI=1S/C22H22N2O5S/c1-13-19(20(25)24-16(22(26)27)11-14-7-5-4-6-8-14)30-21(23-13)15-9-10-17(28-2)18(12-15)29-3/h4-10,12,16H,11H2,1-3H3,(H,24,25)(H,26,27)/t16-/m0/s1
• InChIKey: CQXQEPVLEBEFFL-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}-3-phenylpropanoic acid
• IUPAC传统名: (2S)-2-{[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}-3-phenylpropanoic acid

登记号

• PubChem SID: 164279852
• PubChem CID: 45339825

理论计算性质

• Acid pKa: 3.9951613
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.867768
• LogD (pH = 7.4): 0.22038338
• Log P: 3.382666
• 摩尔折射率: 122.8426 cm^3
• 极化性: 43.68835 Å^3
• 极化表面积: 97.75 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