dicyclohexylamino (2R)-2-{[(benzyloxy)carbonyl]amino}-4-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase编号: 796380
• 分子式: C29H45N3O6
• 平均质量: 531.6841
• 单一同位素质量: 531.33083618
• SMILES: C(=O)([C@@H](CCNC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1)ON(C1CCCCC1)C1CCCCC1
• Canonical SMILES: O=C(N[C@@H](C(=O)ON(C1CCCCC1)C1CCCCC1)CCNC(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C29H45N3O6/c1-29(2,3)37-27(34)30-20-19-25(31-28(35)36-21-22-13-7-4-8-14-22)26(33)38-32(23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4,7-8,13-14,23-25H,5-6,9-12,15-21H2,1-3H3,(H,30,34)(H,31,35)/t25-/m1/s1
• InChIKey: AQSDDLZTFWPMRV-RUZDIDTESA-N

名称和登记号

名称

• IUPAC标准名: dicyclohexylamino (2R)-2-{[(benzyloxy)carbonyl]amino}-4-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC传统名: dicyclohexylamino (2R)-2-{[(benzyloxy)carbonyl]amino}-4-[(tert-butoxycarbonyl)amino]butanoate
• 别名: DicyclohexylaMine (R)-2-(((benzyloxy)carbonyl)aMino)-4-((tert-butoxycarbonyl)aMino)butanoate

登记号

• CAS号: 214852-61-6

理论计算性质

• Acid pKa: 13.569072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.35386
• LogD (pH = 7.4): 5.371982
• Log P: 5.3722186
• 摩尔折射率: 144.1111 cm^3
• 极化性: 57.336456 Å^3
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%