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

• ChemBase编号: 201562
• 分子式: C21H23BrN2O5
• 平均质量: 463.32172
• 单一同位素质量: 462.07903385
• SMILES: [C@@H](C(=O)OCC)(NC(=O)CCC(=O)Nc1ccc(Br)cc1)[C@H](c1ccccc1)O
• Canonical SMILES: CCOC(=O)[C@@H]([C@H](c1ccccc1)O)NC(=O)CCC(=O)Nc1ccc(cc1)Br
• InChI: InChI=1S/C21H23BrN2O5/c1-2-29-21(28)19(20(27)14-6-4-3-5-7-14)24-18(26)13-12-17(25)23-16-10-8-15(22)9-11-16/h3-11,19-20,27H,2,12-13H2,1H3,(H,23,25)(H,24,26)/t19-,20+/m1/s1
• InChIKey: UMJJJTWEYFSLEN-UXHICEINSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257472
• PubChem CID: 1760388

理论计算性质

• Acid pKa: 11.267139
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.508084
• LogD (pH = 7.4): 2.5080326
• Log P: 2.5080848
• 摩尔折射率: 112.0787 cm^3
• 极化性: 43.125046 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