(2S)-2-{2-[2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylbutanoic acid

• ChemBase编号: 206922
• 分子式: C20H24N2O7
• 平均质量: 404.41376
• 单一同位素质量: 404.15835112
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H24N2O7/c1-10(2)18(19(25)26)22-17(24)9-21-16(23)8-14-11(3)13-6-5-12(28-4)7-15(13)29-20(14)27/h5-7,10,18H,8-9H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)/t18-/m0/s1
• InChIKey: NXFHIZDJUJJYND-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262832
• PubChem CID: 1777582

理论计算性质

• Acid pKa: 3.8049898
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0067233
• LogD (pH = 7.4): -2.5694344
• Log P: 0.6906533
• 摩尔折射率: 102.0138 cm^3
• 极化性: 39.67979 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