(2S,3S)-2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-3-methylpentanoic acid

• ChemBase编号: 197148
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)N[C@H](C(=O)O)[C@H](CC)C)cc2)C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C19H23NO6/c1-5-10(2)17(18(22)23)20-16(21)9-25-13-6-7-14-11(3)12(4)19(24)26-15(14)8-13/h6-8,10,17H,5,9H2,1-4H3,(H,20,21)(H,22,23)/t10-,17-/m0/s1
• InChIKey: JWMYGLVKXABREZ-BTDLBPIBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253058
• PubChem CID: 1750507

理论计算性质

• Acid pKa: 3.4163787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5222581
• LogD (pH = 7.4): -0.8045567
• Log P: 2.5941617
• 摩尔折射率: 93.6295 cm^3
• 极化性: 36.568836 Å^3
• 极化表面积: 101.93 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

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds