(2S)-2-{2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylbutanoic acid

• ChemBase编号: 204857
• 分子式: C21H26N2O8
• 平均质量: 434.43974
• 单一同位素质量: 434.1689158
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1cc2c(cc1OC)oc(=O)c(c2C)CC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H26N2O8/c1-10(2)19(20(26)27)23-18(25)9-22-17(24)7-13-11(3)12-6-15(29-4)16(30-5)8-14(12)31-21(13)28/h6,8,10,19H,7,9H2,1-5H3,(H,22,24)(H,23,25)(H,26,27)/t19-/m0/s1
• InChIKey: LAQKJWXMPWDXOJ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylbutanoic acid
• IUPAC传统名: (2S)-2-{2-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]acetamido}-3-methylbutanoic acid

登记号

• PubChem SID: 164260767
• PubChem CID: 1770605

理论计算性质

• Acid pKa: 3.8049898
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.1643946
• LogD (pH = 7.4): -2.7271063
• Log P: 0.53298205
• 摩尔折射率: 108.477 cm^3
• 极化性: 42.232155 Å^3
• 极化表面积: 140.26 Å^2
• 可自由旋转的化学键: 9
• 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