(2S)-2-(butane-1-sulfonamido)-3-{4-[4-(piperidin-4-yl)butoxy]phenyl}propanoic acid

• ChemBase ID: 313054
• Molecular Formular: C22H36N2O5S
• Molecular Mass: 440.59664
• Monoisotopic Mass: 440.23449326
• SMILES: c1(C[C@H](NS(=O)(=O)CCCC)C(=O)O)ccc(cc1)OCCCCC1CCNCC1
• Canonical SMILES: CCCCS(=O)(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCCCCC1CCNCC1
• InChI: InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
• InChIKey: COKMIXFXJJXBQG-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(butane-1-sulfonamido)-3-{4-[4-(piperidin-4-yl)butoxy]phenyl}propanoic acid
• IUPAC Traditional name: tirofiban
• Synonyms: Tirofiban

Database IDs

• CAS Number: 144494-65-5

CALCULATED PROPERTIES

• Acid pKa: 3.1721346
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.59689605
• LogD (pH = 7.4): 0.59796107
• Log P: 0.598297
• Molar Refractivity: 117.4761 cm^3
• Polarizability: 47.10656 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base