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

• ChemBase编号: 206903
• 分子式: C20H24N2O7
• 平均质量: 404.41376
• 单一同位素质量: 404.15835112
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H24N2O7/c1-10(2)18(19(25)26)22-16(23)8-21-17(24)9-28-13-5-6-14-11(3)12(4)20(27)29-15(14)7-13/h5-7,10,18H,8-9H2,1-4H3,(H,21,24)(H,22,23)(H,25,26)/t18-/m0/s1
• InChIKey: YSOMCYDDGKUNHH-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262813
• PubChem CID: 1777533

理论计算性质

• Acid pKa: 3.5972235
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8537264
• LogD (pH = 7.4): -2.2997055
• Log P: 1.0443097
• 摩尔折射率: 101.832 cm^3
• 极化性: 39.67936 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