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

• ChemBase编号: 204802
• 分子式: C21H24N2O7
• 平均质量: 416.42446
• 单一同位素质量: 416.15835112
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)cc3)CCC2
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2CCC1)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H24N2O7/c1-11(2)19(20(26)27)23-17(24)9-22-18(25)10-29-12-6-7-14-13-4-3-5-15(13)21(28)30-16(14)8-12/h6-8,11,19H,3-5,9-10H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)/t19-/m0/s1
• InChIKey: OKLUYWIMZTVJSJ-IBGZPJMESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164260712
• PubChem CID: 1770436

理论计算性质

• Acid pKa: 3.5967557
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8733347
• LogD (pH = 7.4): -2.3190265
• Log P: 1.0251524
• 摩尔折射率: 104.6308 cm^3
• 极化性: 40.795452 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