(2S)-2-(2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)-3-methylbutanoic acid

• ChemBase编号: 203958
• 分子式: C27H30N2O7
• 平均质量: 494.5363
• 单一同位素质量: 494.20530131
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)Cc1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C27H30N2O7/c1-15(2)24(26(32)33)29-22(30)13-28-23(31)14-35-21-11-10-19-16(3)20(12-18-8-6-5-7-9-18)27(34)36-25(19)17(21)4/h5-11,15,24H,12-14H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)/t24-/m0/s1
• InChIKey: UCMYMHYMEZXQKD-DEOSSOPVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259868
• PubChem CID: 1767341

理论计算性质

• Acid pKa: 3.611333
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2516794
• LogD (pH = 7.4): -0.20295474
• Log P: 3.1361039
• 摩尔折射率: 131.5692 cm^3
• 极化性: 50.964813 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