(2S)-5-(carbamoylamino)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)pentanoic acid

• ChemBase编号: 206780
• 分子式: C25H27N3O8
• 平均质量: 497.49718
• 单一同位素质量: 497.17981484
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C25H27N3O8/c1-14-20(35-13-21(29)28-19(24(31)32)4-3-11-27-25(26)33)10-9-17-18(12-22(30)36-23(14)17)15-5-7-16(34-2)8-6-15/h5-10,12,19H,3-4,11,13H2,1-2H3,(H,28,29)(H,31,32)(H3,26,27,33)/t19-/m0/s1
• InChIKey: FGNWDDDDOFPCGX-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamido)pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-(2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamido)pentanoic acid

登记号

• PubChem SID: 164262690
• PubChem CID: 16401691

理论计算性质

• Acid pKa: 3.421234
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.80232495
• LogD (pH = 7.4): -2.1325185
• Log P: 1.2649331
• 摩尔折射率: 137.2826 cm^3
• 极化性: 49.157173 Å^3
• 极化表面积: 166.28 Å^2
• 可自由旋转的化学键: 11
• 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