ethyl (2R,3S)-3-phenyl-3-[(2-phenylacetyl)oxy]-2-(2-phenylacetamido)propanoate

• ChemBase编号: 199784
• 分子式: C27H27NO5
• 平均质量: 445.50698
• 单一同位素质量: 445.18892297
• SMILES: [C@H]([C@@H](OC(=O)Cc1ccccc1)c1ccccc1)(NC(=O)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]([C@H](c1ccccc1)OC(=O)Cc1ccccc1)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C27H27NO5/c1-2-32-27(31)25(28-23(29)18-20-12-6-3-7-13-20)26(22-16-10-5-11-17-22)33-24(30)19-21-14-8-4-9-15-21/h3-17,25-26H,2,18-19H2,1H3,(H,28,29)/t25-,26+/m1/s1
• InChIKey: QIKMZCUNAXHQOA-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,3S)-3-phenyl-3-[(2-phenylacetyl)oxy]-2-(2-phenylacetamido)propanoate
• IUPAC传统名: ethyl (2R,3S)-3-phenyl-3-[(2-phenylacetyl)oxy]-2-(2-phenylacetamido)propanoate

登记号

• PubChem SID: 164255694
• PubChem CID: 16399481

理论计算性质

• Acid pKa: 12.0611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5899725
• LogD (pH = 7.4): 4.5899644
• Log P: 4.5899725
• 摩尔折射率: 123.8806 cm^3
• 极化性: 48.820293 Å^3
• 极化表面积: 81.7 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds