2-[(2-methylfuran-3-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 10870
• Molecular Formular: C11H15NO4S
• Molecular Mass: 257.3061
• Monoisotopic Mass: 257.07217897
• SMILES: c1(C(=O)NC(C(=O)O)CCSC)c(occ1)C
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1ccoc1C
• InChI: InChI=1S/C11H15NO4S/c1-7-8(3-5-16-7)10(13)12-9(11(14)15)4-6-17-2/h3,5,9H,4,6H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: IADBFWQERATVIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-methylfuran-3-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(2-methylfuran-3-yl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-[(2-Methyl-furan-3-carbonyl)-amino]-4-methylsulfanylbutyric acid

Database IDs

• MDL Number: MFCD01141149
• PubChem SID: 160974177
• PubChem CID: 3116863

CALCULATED PROPERTIES

• Acid pKa: 3.9192462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5016073
• LogD (pH = 7.4): -2.117998
• Log P: 1.085545
• Molar Refractivity: 65.3634 cm^3
• Polarizability: 24.681734 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