2-[(5-methylfuran-2-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 10871
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: c1(C(=O)NC(CCSC)C(=O)O)oc(cc1)C
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1ccc(o1)C
• InChI: InChI=1S/C11H15NO4S/c1-7-3-4-9(16-7)10(13)12-8(11(14)15)5-6-17-2/h3-4,8H,5-6H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: HOVMFGCJNPRZGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methylfuran-2-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(5-methylfuran-2-yl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-[(5-Methyl-furan-2-carbonyl)-amino]-4-methylsulfanylbutyric acid

Database IDs

• CAS Number: 324001-24-3
• MDL Number: MFCD00741784
• PubChem SID: 160974178
• PubChem CID: 653688

CALCULATED PROPERTIES

• Acid pKa: 3.9454365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.55638665
• LogD (pH = 7.4): -2.183979
• Log P: 1.0055461
• Molar Refractivity: 65.2409 cm^3
• Polarizability: 24.684187 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false