(2S)-2-(2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)-3-methylbutanoic acid

• ChemBase编号: 204848
• 分子式: C20H24N2O7
• 平均质量: 404.41376
• 单一同位素质量: 404.15835112
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)cc2C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H24N2O7/c1-10(2)18(20(26)27)22-15(23)8-21-16(24)9-28-14-6-5-13-11(3)7-17(25)29-19(13)12(14)4/h5-7,10,18H,8-9H2,1-4H3,(H,21,24)(H,22,23)(H,26,27)/t18-/m0/s1
• InChIKey: WEGUAMVAUSLJKU-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)-3-methylbutanoic acid
• IUPAC传统名: (2S)-2-(2-{2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)-3-methylbutanoic acid

登记号

• PubChem SID: 164260758
• PubChem CID: 1770584

理论计算性质

• Acid pKa: 3.6122215
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.72138625
• LogD (pH = 7.4): -2.1765614
• Log P: 1.1621807
• 摩尔折射率: 102.5161 cm^3
• 极化性: 39.608536 Å^3
• 极化表面积: 131.03 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