2-(furan-2-ylformamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 233888
• Molecular Formular: C10H13NO4S
• Molecular Mass: 243.27952
• Monoisotopic Mass: 243.0565289
• SMILES: C(=O)(NC(C(=O)O)CCSC)c1occc1
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1ccco1
• InChI: InChI=1S/C10H13NO4S/c1-16-6-4-7(10(13)14)11-9(12)8-3-2-5-15-8/h2-3,5,7H,4,6H2,1H3,(H,11,12)(H,13,14)
• InChIKey: UXLDCMMGQUCRHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylformamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(furan-2-ylformamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-(2-furoylamino)-4-(methylthio)butanoic acid

Database IDs

• MDL Number: MFCD00573255
• PubChem SID: 164289798
• PubChem CID: 2787076

CALCULATED PROPERTIES

• Acid pKa: 3.798043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8981011
• LogD (pH = 7.4): -2.4572957
• Log P: 0.80598474
• Molar Refractivity: 60.0912 cm^3
• Polarizability: 22.933252 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 0.507

Product Information

• Purity: 95%