(2R,3S)-3-amino-S-(4-aminophenyl)-2-hydroxy-N-(2-methylpropyl)-4-phenylbutane-1-sulfonamido

• ChemBase编号: 159717
• 分子式: C20H29N3O3S
• 平均质量: 391.52756
• 单一同位素质量: 391.1929628
• SMILES: c1c(ccc(c1)S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)N)O)CC(C)C)N
• Canonical SMILES: CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)N)O)C
• InChI: InChI=1S/C20H29N3O3S/c1-15(2)13-23(27(25,26)18-10-8-17(21)9-11-18)14-20(24)19(22)12-16-6-4-3-5-7-16/h3-11,15,19-20,24H,12-14,21-22H2,1-2H3/t19-,20+/m0/s1
• InChIKey: NUMJNKDUHFCFJO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-3-amino-S-(4-aminophenyl)-2-hydroxy-N-(2-methylpropyl)-4-phenylbutane-1-sulfonamido
• IUPAC传统名: (2R,3S)-3-amino-S-(4-aminophenyl)-2-hydroxy-N-(2-methylpropyl)-4-phenylbutane-1-sulfonamido
• 别名: 4-Amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide; 4-Amino-N-((2R,3S)-3-amino-2-hydroxy-4-phenylbutyl)-N-isobutylbenzenesulfonamide

登记号

• CAS号: 169280-56-2
• PubChem SID: 162253852
• PubChem CID: 9888792

理论计算性质

• Acid pKa: 14.179071
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8227055
• LogD (pH = 7.4): 0.47667664
• Log P: 2.0875885
• 摩尔折射率: 109.404 cm^3
• 极化性: 43.1338 Å^3
• 极化表面积: 109.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A581400

A metabolite of Darunavir.

参考文献

• Debouck, C., et al.: Drug Dev. Res., 21, 1 (1990)
• Krohn, A., et al.: J. Med. Chem., 34, 3340 (1990)
• Vazquez, M., et al.: J. Med. Chem., 38, 581 (1990)