calcium (2R,3S)-S-(4-aminophenyl)-N-(2-methylpropyl)-3-({[(3S)-oxolan-3-yloxy]carbonyl}amino)-4-phenyl-2-(phosphonatooxy)butane-1-sulfonamido

• ChemBase ID: 293148
• Molecular Formular: C25H34CaN3O9PS
• Molecular Mass: 623.668921
• Monoisotopic Mass: 623.13792829
• SMILES: O=P([O-])([O-])O[C@@H]([C@@H](NC(=O)O[C@@H]1COCC1)Cc1ccccc1)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1.[Ca+2]
• Canonical SMILES: CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)OP(=O)([O-])[O-])C.[Ca+2]
• InChI: InChI=1S/C25H36N3O9PS.Ca/c1-18(2)15-28(39(33,34)22-10-8-20(26)9-11-22)16-24(37-38(30,31)32)23(14-19-6-4-3-5-7-19)27-25(29)36-21-12-13-35-17-21;/h3-11,18,21,23-24H,12-17,26H2,1-2H3,(H,27,29)(H2,30,31,32);/q;+2/p-2/t21-,23-,24+;/m0./s1
• InChIKey: PMDQGYMGQKTCSX-HQROKSDRSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium (2R,3S)-S-(4-aminophenyl)-N-(2-methylpropyl)-3-({[(3S)-oxolan-3-yloxy]carbonyl}amino)-4-phenyl-2-(phosphonatooxy)butane-1-sulfonamido
• IUPAC Traditional name: calcium (2R,3S)-S-(4-aminophenyl)-N-(2-methylpropyl)-3-({[(3S)-oxolan-3-yloxy]carbonyl}amino)-4-phenyl-2-(phosphonatooxy)butane-1-sulfonamido
• Synonyms: Fosamprenavir calcium

Database IDs

• CAS Number: 226700-81-8
• MDL Number: MFCD08141843
• PubChem SID: 180678679
• PubChem CID: 131535

CALCULATED PROPERTIES

• Acid pKa: 1.222672
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.08588971
• LogD (pH = 7.4): -1.2002581
• Log P: 1.9187515
• Molar Refractivity: 142.711 cm^3
• Polarizability: 56.949463 Å^3
• Polar Surface Area: 183.38 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%