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

• ChemBase编号: 184839
• 分子式: C18H21NO6
• 平均质量: 347.36244
• 单一同位素质量: 347.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)C(CC)C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C18H21NO6/c1-4-10(2)17(18(22)23)19-15(20)9-24-12-5-6-13-11(3)7-16(21)25-14(13)8-12/h5-8,10,17H,4,9H2,1-3H3,(H,19,20)(H,22,23)/t10?,17-/m0/s1
• InChIKey: DTHHZOZRIKDHGM-LKDXBUKQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240749
• PubChem CID: 16396098

理论计算性质

• Acid pKa: 3.4188106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12903558
• LogD (pH = 7.4): -1.1994736
• Log P: 2.1986113
• 摩尔折射率: 89.2724 cm^3
• 极化性: 34.738274 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