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

• ChemBase编号: 206605
• 分子式: C25H26N2O7
• 平均质量: 466.48314
• 单一同位素质量: 466.17400118
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)cc2)c1ccccc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C25H26N2O7/c1-3-15(2)24(25(31)32)27-21(28)13-26-22(29)14-33-17-9-10-18-19(16-7-5-4-6-8-16)12-23(30)34-20(18)11-17/h4-12,15,24H,3,13-14H2,1-2H3,(H,26,29)(H,27,28)(H,31,32)/t15-,24-/m0/s1
• InChIKey: BEGSKRDNRQUKSN-OWJWWREXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262515
• PubChem CID: 1776105

理论计算性质

• Acid pKa: 3.6779075
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.40698335
• LogD (pH = 7.4): -1.0871166
• Log P: 2.2271318
• 摩尔折射率: 131.3466 cm^3
• 极化性: 47.36206 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