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

• ChemBase编号: 197942
• 分子式: C20H25NO6
• 平均质量: 375.4156
• 单一同位素质量: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)[C@H](CC)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@@H]([C@H](CC)C)C(=O)O
• InChI: InChI=1S/C20H25NO6/c1-4-6-13-9-18(23)27-16-10-14(7-8-15(13)16)26-11-17(22)21-19(20(24)25)12(3)5-2/h7-10,12,19H,4-6,11H2,1-3H3,(H,21,22)(H,24,25)/t12-,19-/m0/s1
• InChIKey: LUZBZTTVHIEOPE-BUXKBTBVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-methyl-2-{2-[(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}pentanoic acid
• IUPAC传统名: (2S,3S)-3-methyl-2-{2-[(2-oxo-4-propylchromen-7-yl)oxy]acetamido}pentanoic acid

登记号

• PubChem SID: 164253852
• PubChem CID: 1801982

理论计算性质

• Acid pKa: 3.4173422
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0167671
• LogD (pH = 7.4): -0.31071925
• Log P: 3.0877485
• 摩尔折射率: 98.4744 cm^3
• 极化性: 38.401062 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 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