(2S,3R)-2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-3-methylpentanoic acid

• ChemBase编号: 221345
• 分子式: C19H25NO7
• 平均质量: 379.4043
• 单一同位素质量: 379.16310215
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)(C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C)C
• InChI: InChI=1S/C19H25NO7/c1-5-10(2)17(18(24)25)20-15(23)9-26-11-6-12(21)16-13(22)8-19(3,4)27-14(16)7-11/h6-7,10,17,21H,5,8-9H2,1-4H3,(H,20,23)(H,24,25)/t10-,17+/m1/s1
• InChIKey: WSWXQLGNHUSJOR-QGHHPUGFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}-3-methylpentanoic acid
• IUPAC传统名: (2S,3R)-2-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}-3-methylpentanoic acid

登记号

• PubChem SID: 164277255
• PubChem CID: 29147125

理论计算性质

• Acid pKa: 3.0997999
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.100172065
• LogD (pH = 7.4): -0.9919055
• Log P: 2.471007
• 摩尔折射率: 95.544 cm^3
• 极化性: 37.38826 Å^3
• 极化表面积: 122.16 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