(2R,3S)-3-amino-2-hydroxy-N-(2-methylpropyl)-S-(4-nitrophenyl)-4-phenylbutane-1-sulfonamido; trifluoroacetic acid

• ChemBase编号: 160191
• 分子式: C22H28F3N3O7S
• 平均质量: 535.5338296
• 单一同位素质量: 535.16000591
• SMILES: c1cc(ccc1S(=O)(=O)N(C[C@H]([C@H](Cc1ccccc1)N)O)CC(C)C)[N+](=O)[O-].C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.CC(CN(S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])C[C@H]([C@H](Cc1ccccc1)N)O)C
• InChI: InChI=1S/C20H27N3O5S.C2HF3O2/c1-15(2)13-22(14-20(24)19(21)12-16-6-4-3-5-7-16)29(27,28)18-10-8-17(9-11-18)23(25)26;3-2(4,5)1(6)7/h3-11,15,19-20,24H,12-14,21H2,1-2H3;(H,6,7)/t19-,20+;/m0./s1
• InChIKey: ZJUUWLBJHJUZBH-CMXBXVFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-3-amino-2-hydroxy-N-(2-methylpropyl)-S-(4-nitrophenyl)-4-phenylbutane-1-sulfonamido; trifluoroacetic acid
• IUPAC传统名: (2R,3S)-3-amino-2-hydroxy-N-(2-methylpropyl)-S-(4-nitrophenyl)-4-phenylbutane-1-sulfonamido; trifluoroacetic acid
• 别名: N-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide Trifluoroacetic Acid Salt

登记号

• PubChem SID: 162254326
• PubChem CID: 71313272

理论计算性质

• Acid pKa: 14.179071
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.05346315
• LogD (pH = 7.4): 1.2455909
• Log P: 2.8564987
• 摩尔折射率: 112.0283 cm^3
• 极化性: 43.88137 Å^3
• 极化表面积: 129.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid