(2S,3S)-2-(2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)-3-methylpentanoic acid

• ChemBase编号: 204081
• 分子式: C21H26N2O7
• 平均质量: 418.44034
• 单一同位素质量: 418.17400118
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)cc2)C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C21H26N2O7/c1-5-11(2)19(20(26)27)23-17(24)9-22-18(25)10-29-14-6-7-15-12(3)13(4)21(28)30-16(15)8-14/h6-8,11,19H,5,9-10H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/t11-,19-/m0/s1
• InChIKey: ZRMDZCUXNBFTJA-WLRWDXFRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259991
• PubChem CID: 1767719

理论计算性质

• Acid pKa: 3.6801615
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.32909307
• LogD (pH = 7.4): -1.8244866
• Log P: 1.4888784
• 摩尔折射率: 106.433 cm^3
• 极化性: 41.507202 Å^3
• 极化表面积: 131.03 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