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

• ChemBase编号: 206447
• 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)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)C
• InChI: InChI=1S/C24H29NO6/c1-7-12(2)21(22(27)28)25-20(26)9-15-13(3)14-8-16-17(24(4,5)6)11-30-18(16)10-19(14)31-23(15)29/h8,10-12,21H,7,9H2,1-6H3,(H,25,26)(H,27,28)/t12-,21+/m1/s1
• InChIKey: SCEGUZGIYBBTPE-GTJPDFRWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262357
• PubChem CID: 1775594

理论计算性质

• Acid pKa: 3.5490842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1579137
• LogD (pH = 7.4): 0.7422176
• Log P: 4.102356
• 摩尔折射率: 114.8551 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