4-nitrophenyl (2S)-6-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase编号: 287106
• 分子式: C25H31N3O8
• 平均质量: 501.52894
• 单一同位素质量: 501.21111497
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H31N3O8/c1-25(2,3)36-24(31)27-21(22(29)35-20-14-12-19(13-15-20)28(32)33)11-7-8-16-26-23(30)34-17-18-9-5-4-6-10-18/h4-6,9-10,12-15,21H,7-8,11,16-17H2,1-3H3,(H,26,30)(H,27,31)/t21-/m0/s1
• InChIKey: FZHFJIODNQYXRK-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: 4-nitrophenyl (2S)-6-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC传统名: 4-nitrophenyl (2S)-6-{[(benzyloxy)carbonyl]amino}-2-[(tert-butoxycarbonyl)amino]hexanoate
• 别名: Boc-Lys(Z)-ONp

登记号

• CAS号: 2389-46-0
• MDL号: MFCD00056137
• PubChem SID: 180672637
• PubChem CID: 14019418

理论计算性质

• Acid pKa: 12.74117
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.687933
• LogD (pH = 7.4): 4.687931
• Log P: 4.687933
• 摩尔折射率: 129.2297 cm^3
• 极化性: 50.359352 Å^3
• 极化表面积: 146.1 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 95+%