(2S)-3-methyl-2-(2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)butanoic acid

• ChemBase编号: 204758
• 分子式: C21H26N2O7
• 平均质量: 418.44034
• 单一同位素质量: 418.17400118
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)c(c(=O)o2)C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H26N2O7/c1-10(2)19(20(26)27)23-16(24)8-22-17(25)9-29-14-6-11(3)7-15-18(14)12(4)13(5)21(28)30-15/h6-7,10,19H,8-9H2,1-5H3,(H,22,25)(H,23,24)(H,26,27)/t19-/m0/s1
• InChIKey: ZAZDLDVEMXGJLX-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-(2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-(2-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]acetamido}acetamido)butanoic acid

登记号

• PubChem SID: 164260668
• PubChem CID: 1770281

理论计算性质

• Acid pKa: 3.589603
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.34765467
• LogD (pH = 7.4): -1.7889141
• Log P: 1.5577312
• 摩尔折射率: 106.8732 cm^3
• 极化性: 41.435886 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