[4-({[(2S)-2-amino-3-phenylpropanoyl]oxy}methyl)cyclohexyl]methyl (2S)-2-amino-3-phenylpropanoate

• ChemBase编号: 162398
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N[C@@H](Cc1ccccc1)C(=O)OCC1CCC(COC(=O)[C@@H](N)Cc2ccccc2)CC1
• Canonical SMILES: N[C@H](C(=O)OCC1CCC(CC1)COC(=O)[C@H](Cc1ccccc1)N)Cc1ccccc1
• InChI: InChI=1S/C26H34N2O4/c27-23(15-19-7-3-1-4-8-19)25(29)31-17-21-11-13-22(14-12-21)18-32-26(30)24(28)16-20-9-5-2-6-10-20/h1-10,21-24H,11-18,27-28H2/t21?,22?,23-,24-/m0/s1
• InChIKey: ABYPHTHVGDXHDS-MXXWWZHRSA-N

名称和登记号

名称

• IUPAC标准名: [4-({[(2S)-2-amino-3-phenylpropanoyl]oxy}methyl)cyclohexyl]methyl (2S)-2-amino-3-phenylpropanoate
• IUPAC传统名: [4-({[(2S)-2-amino-3-phenylpropanoyl]oxy}methyl)cyclohexyl]methyl (2S)-2-amino-3-phenylpropanoate
• 别名: L-Phenylalanine 1,4-Cyclohexanediylbis(methylene) Ester; 1,4-Cyclohexanedimethanol Bis(L-phenylalanine) Ester; Bis-L-phenylalanylcyclohexanedimethanol

登记号

• CAS号: 205654-87-1
• PubChem SID: 162256533
• PubChem CID: 29974374

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0702742
• LogD (pH = 7.4): 3.73624
• Log P: 4.008173
• 摩尔折射率: 123.6548 cm^3
• 极化性: 49.56048 Å^3
• 极化表面积: 104.64 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Pale Yellow Solid
• 熔点: 65-70°C

参考文献

• Skarja, G.A. and Woodhouse, K.A.: J. Biomater.Sci. Polymer Edn., 9(3)
• 271 (1998)