2-(furan-2-ylformamido)-4-methylpentanoic acid

• ChemBase ID: 14180
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: c1(C(=O)NC(CC(C)C)C(=O)O)ccco1
• Canonical SMILES: CC(CC(C(=O)O)NC(=O)c1ccco1)C
• InChI: InChI=1S/C11H15NO4/c1-7(2)6-8(11(14)15)12-10(13)9-4-3-5-16-9/h3-5,7-8H,6H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: LXBURZIESWDWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylformamido)-4-methylpentanoic acid
• IUPAC Traditional name: furoyl-leucine
• Synonyms: N-(2-Furoyl)leucine

Database IDs

• MDL Number: MFCD00721177
• PubChem SID: 160977487
• PubChem CID: 2882178

CALCULATED PROPERTIES

• Acid pKa: 3.8968122
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.20010158
• LogD (pH = 7.4): -1.8065689
• Log P: 1.4086665
• Molar Refractivity: 56.6761 cm^3
• Polarizability: 21.69269 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