(2S,3R)-2-[2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]-3-methylpentanoic acid

• ChemBase编号: 206396
• 分子式: C23H26N2O7
• 平均质量: 442.46174
• 单一同位素质量: 442.17400118
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C23H26N2O7/c1-5-11(2)21(22(28)29)25-20(27)9-24-19(26)7-16-13(4)15-6-14-12(3)10-31-17(14)8-18(15)32-23(16)30/h6,8,10-11,21H,5,7,9H2,1-4H3,(H,24,26)(H,25,27)(H,28,29)/t11-,21+/m1/s1
• InChIKey: XWTBWTYTBHPUJU-FIKIJFGZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-[2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]-3-methylpentanoic acid
• IUPAC传统名: (2S,3R)-2-[2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)acetamido]-3-methylpentanoic acid

登记号

• PubChem SID: 164262306
• PubChem CID: 1807619

理论计算性质

• Acid pKa: 3.8737924
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.33447242
• LogD (pH = 7.4): -1.2614983
• Log P: 1.965438
• 摩尔折射率: 114.0339 cm^3
• 极化性: 45.07734 Å^3
• 极化表面积: 134.94 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