(2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-4-methylpentanoic acid

• ChemBase编号: 204431
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)N[C@H](C(=O)O)CC(C)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)C
• InChI: InChI=1S/C19H23NO6/c1-9(2)5-13(18(23)24)20-16(22)8-12-11(4)17-14(21)6-10(3)7-15(17)26-19(12)25/h6-7,9,13,21H,5,8H2,1-4H3,(H,20,22)(H,23,24)/t13-/m0/s1
• InChIKey: WWHBUEWQELPWCK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-4-methylpentanoic acid
• IUPAC传统名: (2S)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]-4-methylpentanoic acid

登记号

• PubChem SID: 164260341
• PubChem CID: 6851246

理论计算性质

• Acid pKa: 3.3834107
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.42370328
• LogD (pH = 7.4): -1.0651778
• Log P: 2.530079
• 摩尔折射率: 94.4472 cm^3
• 极化性: 36.42834 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 6
• 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