2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)propanoic acid

• ChemBase ID: 236000
• Molecular Formular: C11H12FNO3S
• Molecular Mass: 257.2812832
• Monoisotopic Mass: 257.05219247
• SMILES: C(=O)(C(SCC(=O)Nc1ccc(F)cc1)C)O
• Canonical SMILES: CC(C(=O)O)SCC(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C11H12FNO3S/c1-7(11(15)16)17-6-10(14)13-9-4-2-8(12)3-5-9/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
• InChIKey: WBFKTKOMVGRVJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)propanoic acid
• IUPAC Traditional name: 2-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)propanoic acid
• Synonyms: 2-({2-[(4-fluorophenyl)amino]-2-oxoethyl}thio)propanoic acid

Database IDs

• MDL Number: MFCD06342774
• PubChem SID: 164291910
• PubChem CID: 3427406

CALCULATED PROPERTIES

• Acid pKa: 3.6870646
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.10865658
• LogD (pH = 7.4): -1.6079922
• Log P: 1.7026464
• Molar Refractivity: 64.3437 cm^3
• Polarizability: 24.084354 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.81

Product Information

• Purity: 95%