2-[(2,5-dimethylfuran-3-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 13151
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: c1(cc(oc1C)C)C(=O)NC(CCSC)C(=O)O
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C12H17NO4S/c1-7-6-9(8(2)17-7)11(14)13-10(12(15)16)4-5-18-3/h6,10H,4-5H2,1-3H3,(H,13,14)(H,15,16)
• InChIKey: JDNKBRXLSMAACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-dimethylfuran-3-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(2,5-dimethylfuran-3-yl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-[(2,5-Dimethyl-furan-3-carbonyl)-amino]-4-methylsulfanyl-butyric acid

Database IDs

• CAS Number: 318466-02-3
• MDL Number: MFCD01907219
• PubChem SID: 160976458
• PubChem CID: 2921036

CALCULATED PROPERTIES

• Acid pKa: 4.050686
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17578094
• LogD (pH = 7.4): -1.8441758
• Log P: 1.2851063
• Molar Refractivity: 70.5131 cm^3
• Polarizability: 26.434275 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