2-[(2,5-dimethylfuran-3-yl)formamido]-3-methylpentanoic acid

• ChemBase ID: 11256
• Molecular Formular: C13H19NO4
• Molecular Mass: 253.29426
• Monoisotopic Mass: 253.13140809
• SMILES: c1(C(=O)NC(C(=O)O)C(CC)C)c(oc(c1)C)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C13H19NO4/c1-5-7(2)11(13(16)17)14-12(15)10-6-8(3)18-9(10)4/h6-7,11H,5H2,1-4H3,(H,14,15)(H,16,17)
• InChIKey: FLARWHPLHFLFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,5-dimethylfuran-3-yl)formamido]-3-methylpentanoic acid
• IUPAC Traditional name: 2-[(2,5-dimethylfuran-3-yl)formamido]-3-methylpentanoic acid
• Synonyms: 2-[(2,5-Dimethyl-furan-3-carbonyl)-amino]-3-methyl-pentanoic acid

Database IDs

• MDL Number: MFCD02216720
• PubChem SID: 160974563
• PubChem CID: 2887715

CALCULATED PROPERTIES

• Acid pKa: 4.1441135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.59402394
• LogD (pH = 7.4): -1.1049541
• Log P: 1.9657418
• Molar Refractivity: 67.021 cm^3
• Polarizability: 25.196377 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false