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

• ChemBase ID: 163147
• Molecular Formular: C22H30N2O5S
• Molecular Mass: 434.549
• Monoisotopic Mass: 434.18754307
• SMILES: c1nccc(c1)CCCCOc1ccc(cc1)C[C@H](NS(=O)(=O)CCCC)C(=O)O
• Canonical SMILES: CCCCS(=O)(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCCCCc1ccncc1
• InChI: InChI=1S/C22H30N2O5S/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/h7-14,21,24H,2-6,15-17H2,1H3,(H,25,26)/t21-/m0/s1
• InChIKey: FRFFSBHFSQTHRE-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(butane-1-sulfonamido)-3-{4-[4-(pyridin-4-yl)butoxy]phenyl}propanoic acid
• IUPAC Traditional name: (2S)-2-(butane-1-sulfonamido)-3-{4-[4-(pyridin-4-yl)butoxy]phenyl}propanoic acid
• Synonyms: 2-(Butane-1-sulfonylamino)-3-[4-(4-pyridin-4-yl-butoxy)-phenyl]-popionic Acid; N-(n-Butanesulfonyl)-O-[4-(4-pyridinyl)-butyl]-(S)-tyrosine

Database IDs

• CAS Number: 149490-61-9
• PubChem SID: 162257282
• PubChem CID: 10863000

CALCULATED PROPERTIES

• Acid pKa: 3.4697018
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.017631
• LogD (pH = 7.4): 0.61509895
• Log P: 2.149917
• Molar Refractivity: 115.0344 cm^3
• Polarizability: 45.722122 Å^3
• Polar Surface Area: 105.59 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Beige Solid
• Melting Point: 135-138°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B690160

Tirofiban intermediate.