tert-butyl N-[(1S)-1-(cyclohexylcarbamoyl)-2-phenylethyl]carbamate

• ChemBase编号: 162630
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CCCCC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)NC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c1-20(2,3)25-19(24)22-17(14-15-10-6-4-7-11-15)18(23)21-16-12-8-5-9-13-16/h4,6-7,10-11,16-17H,5,8-9,12-14H2,1-3H3,(H,21,23)(H,22,24)/t17-/m0/s1
• InChIKey: HZDJPELUKSYFKV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S)-1-(cyclohexylcarbamoyl)-2-phenylethyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-1-(cyclohexylcarbamoyl)-2-phenylethyl]carbamate
• 别名: [(1S)-2-(Cyclohexylamino)-2-oxo-1-(phenylmethyl)ethyl]carbamic Acid 1,1-Dimethylethyl Ester; N-t-Boc-phenylalanine Cyclohexylamide

登记号

• CAS号: 169566-77-2
• PubChem SID: 162256765
• PubChem CID: 15228167

理论计算性质

• Acid pKa: 13.810635
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7857165
• LogD (pH = 7.4): 3.7857163
• Log P: 3.7857165
• 摩尔折射率: 97.7224 cm^3
• 极化性: 38.48934 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid