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

• ChemBase ID: 160191
• Molecular Formular: C22H28F3N3O7S
• Molecular Mass: 535.5338296
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-3-amino-2-hydroxy-N-(2-methylpropyl)-S-(4-nitrophenyl)-4-phenylbutane-1-sulfonamido; trifluoroacetic acid
• IUPAC Traditional name: (2R,3S)-3-amino-2-hydroxy-N-(2-methylpropyl)-S-(4-nitrophenyl)-4-phenylbutane-1-sulfonamido; trifluoroacetic acid
• Synonyms: N-[(2R,3S)-3-Amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-nitrobenzenesulfonamide Trifluoroacetic Acid Salt

Database IDs

• PubChem SID: 162254326
• PubChem CID: 71313272

CALCULATED PROPERTIES

• Acid pKa: 14.179071
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.05346315
• LogD (pH = 7.4): 1.2455909
• Log P: 2.8564987
• Molar Refractivity: 112.0283 cm^3
• Polarizability: 43.88137 Å^3
• Polar Surface Area: 129.45 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid