(2S,3R)-3-methyl-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanoic acid

• ChemBase编号: 200695
• 分子式: C24H29NO6
• 平均质量: 427.49016
• 单一同位素质量: 427.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)C
• InChI: InChI=1S/C24H29NO6/c1-7-11(2)20(23(27)28)25-19(26)9-8-16-13(4)18-10-17-12(3)15(6)30-21(17)14(5)22(18)31-24(16)29/h10-11,20H,7-9H2,1-6H3,(H,25,26)(H,27,28)/t11-,20+/m1/s1
• InChIKey: QNCAEINNKYAMHG-GIPWTMENSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-methyl-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanoic acid
• IUPAC传统名: (2S,3R)-3-methyl-2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)pentanoic acid

登记号

• PubChem SID: 164256605
• PubChem CID: 1758646

理论计算性质

• Acid pKa: 3.60343
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.336165
• LogD (pH = 7.4): 0.8864122
• Log P: 4.2282724
• 摩尔折射率: 116.0223 cm^3
• 极化性: 45.51211 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