(2S)-3-methyl-2-{2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]acetamido}butanoic acid

• ChemBase编号: 205985
• 分子式: C22H26N2O7
• 平均质量: 430.45104
• 单一同位素质量: 430.17400118
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CCC3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2CCC1)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C22H26N2O7/c1-11(2)19(21(27)28)24-17(25)9-23-18(26)10-30-16-8-7-14-13-5-4-6-15(13)22(29)31-20(14)12(16)3/h7-8,11,19H,4-6,9-10H2,1-3H3,(H,23,26)(H,24,25)(H,27,28)/t19-/m0/s1
• InChIKey: LSYQLRVEPUYRLI-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-{2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]acetamido}butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-{2-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]acetamido}butanoic acid

登记号

• PubChem SID: 164261895
• PubChem CID: 1806388

理论计算性质

• Acid pKa: 3.6111312
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.34604502
• LogD (pH = 7.4): -1.8005573
• Log P: 1.5385739
• 摩尔折射率: 109.672 cm^3
• 极化性: 42.551914 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 8
• 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