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

• ChemBase编号: 206867
• 分子式: C21H26N2O7
• 平均质量: 418.44034
• 单一同位素质量: 418.17400118
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c(c2C)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H26N2O7/c1-10(2)18(20(26)27)23-16(24)8-22-17(25)9-29-15-7-6-14-11(3)12(4)21(28)30-19(14)13(15)5/h6-7,10,18H,8-9H2,1-5H3,(H,22,25)(H,23,24)(H,26,27)/t18-/m0/s1
• InChIKey: KUEHKSIHFJBNGY-SFHVURJKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262777
• PubChem CID: 1777429

理论计算性质

• Acid pKa: 3.6115973
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.32643792
• LogD (pH = 7.4): -1.7812334
• Log P: 1.5577312
• 摩尔折射率: 106.8732 cm^3
• 极化性: 41.43582 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