(2S)-3-methyl-2-[(2S)-2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanamido]butanoic acid

• ChemBase编号: 220280
• 分子式: C20H24N2O7
• 平均质量: 404.41376
• 单一同位素质量: 404.15835112
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H24N2O7/c1-10(2)18(20(26)27)22-19(25)12(4)21-16(23)9-28-13-5-6-14-11(3)7-17(24)29-15(14)8-13/h5-8,10,12,18H,9H2,1-4H3,(H,21,23)(H,22,25)(H,26,27)/t12-,18-/m0/s1
• InChIKey: UURKYXPACKJNMK-SGTLLEGYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276190
• PubChem CID: 17572102

理论计算性质

• Acid pKa: 3.6808913
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.59974295
• LogD (pH = 7.4): -2.0955577
• Log P: 1.2175235
• 摩尔折射率: 101.9688 cm^3
• 极化性: 39.67962 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