methyl (2R)-2-{[(2,5-dimethoxyphenyl)carbamoyl]amino}-3-phenylpropanoate

• ChemBase编号: 194780
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: C(=O)(Nc1cc(ccc1OC)OC)N[C@@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)Nc1cc(OC)ccc1OC
• InChI: InChI=1S/C19H22N2O5/c1-24-14-9-10-17(25-2)15(12-14)20-19(23)21-16(18(22)26-3)11-13-7-5-4-6-8-13/h4-10,12,16H,11H2,1-3H3,(H2,20,21,23)/t16-/m1/s1
• InChIKey: RNJNARBUTMYOHJ-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-{[(2,5-dimethoxyphenyl)carbamoyl]amino}-3-phenylpropanoate
• IUPAC传统名: methyl (2R)-2-{[(2,5-dimethoxyphenyl)carbamoyl]amino}-3-phenylpropanoate

登记号

• PubChem SID: 164250690
• PubChem CID: 1798256

理论计算性质

• LogD (pH = 7.4): 2.6346917
• Log P: 2.6347122
• 摩尔折射率: 97.3874 cm^3
• 极化性: 37.286343 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.704827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.634712

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds