(2S)-3-methyl-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]butanoic acid

• ChemBase编号: 199434
• 分子式: C19H21NO6
• 平均质量: 359.37314
• 单一同位素质量: 359.1368874
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)C(C)C)cc3)CCC2
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C19H21NO6/c1-10(2)17(18(22)23)20-16(21)9-25-11-6-7-13-12-4-3-5-14(12)19(24)26-15(13)8-11/h6-8,10,17H,3-5,9H2,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1
• InChIKey: ZKMYAUUTYOJRFL-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-[2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]butanoic acid

登记号

• PubChem SID: 164255344
• PubChem CID: 1755400

理论计算性质

• Acid pKa: 3.3272502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.026528552
• LogD (pH = 7.4): -1.289751
• Log P: 2.1304357
• 摩尔折射率: 91.8273 cm^3
• 极化性: 35.85405 Å^3
• 极化表面积: 101.93 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