(2S)-2-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-methylpentanoic acid

• ChemBase编号: 206003
• 分子式: C24H29NO6
• 平均质量: 427.49016
• 单一同位素质量: 427.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)C
• InChI: InChI=1S/C24H29NO6/c1-12(2)7-18(22(27)28)25-21(26)9-15-13(3)14-8-16-17(24(4,5)6)11-30-19(16)10-20(14)31-23(15)29/h8,10-12,18H,7,9H2,1-6H3,(H,25,26)(H,27,28)/t18-/m0/s1
• InChIKey: ROKVXOAADZRICC-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-methylpentanoic acid
• IUPAC传统名: (2S)-2-(2-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-4-methylpentanoic acid

登记号

• PubChem SID: 164261913
• PubChem CID: 1806450

理论计算性质

• Acid pKa: 3.5527809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0835226
• LogD (pH = 7.4): 0.66546136
• Log P: 4.0244026
• 摩尔折射率: 114.9321 cm^3
• 极化性: 45.66228 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 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