(2S,3S)-2-(2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)-3-methylpentanoic acid

• ChemBase编号: 206381
• 分子式: C22H28N2O7
• 平均质量: 432.46692
• 单一同位素质量: 432.18965125
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1C)oc(=O)cc2CC)C
• InChI: InChI=1S/C22H28N2O7/c1-5-12(3)20(22(28)29)24-17(25)10-23-18(26)11-30-16-8-7-15-14(6-2)9-19(27)31-21(15)13(16)4/h7-9,12,20H,5-6,10-11H2,1-4H3,(H,23,26)(H,24,25)(H,28,29)/t12-,20-/m0/s1
• InChIKey: GOGWDOJDMKROOJ-YUNKPMOVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-2-(2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)-3-methylpentanoic acid
• IUPAC传统名: (2S,3S)-2-(2-{2-[(4-ethyl-8-methyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)-3-methylpentanoic acid

登记号

• PubChem SID: 164262291
• PubChem CID: 1807586

理论计算性质

• Acid pKa: 3.6940858
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.24679741
• LogD (pH = 7.4): -1.2565349
• Log P: 2.051318
• 摩尔折射率: 111.7181 cm^3
• 极化性: 43.264835 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 10
• 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