ethyl (2R,3S)-3-hydroxy-2-{3-[(4-methylphenyl)carbamoyl]propanamido}-3-phenylpropanoate

• ChemBase编号: 182195
• 分子式: C22H26N2O5
• 平均质量: 398.45224
• 单一同位素质量: 398.18417194
• SMILES: [C@@H](C(=O)OCC)(NC(=O)CCC(=O)Nc1ccc(cc1)C)[C@H](c1ccccc1)O
• Canonical SMILES: CCOC(=O)[C@@H]([C@H](c1ccccc1)O)NC(=O)CCC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C22H26N2O5/c1-3-29-22(28)20(21(27)16-7-5-4-6-8-16)24-19(26)14-13-18(25)23-17-11-9-15(2)10-12-17/h4-12,20-21,27H,3,13-14H2,1-2H3,(H,23,25)(H,24,26)/t20-,21+/m1/s1
• InChIKey: ZAOLMFCZTLYKFH-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,3S)-3-hydroxy-2-{3-[(4-methylphenyl)carbamoyl]propanamido}-3-phenylpropanoate
• IUPAC传统名: ethyl (2R,3S)-3-hydroxy-2-{3-[(4-methylphenyl)carbamoyl]propanamido}-3-phenylpropanoate

登记号

• PubChem SID: 164238105
• PubChem CID: 7035363

理论计算性质

• Acid pKa: 11.914489
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2527535
• LogD (pH = 7.4): 2.2527418
• Log P: 2.2527535
• 摩尔折射率: 109.4971 cm^3
• 极化性: 42.06258 Å^3
• 极化表面积: 104.73 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: Rare Derivatives of Natural Compounds