2-(furan-2-ylformamido)-3-methylbutanoic acid

• ChemBase ID: 230732
• Molecular Formular: C10H13NO4
• Molecular Mass: 211.21452
• Monoisotopic Mass: 211.0844579
• SMILES: N(C(=O)c1occc1)C(C(=O)O)C(C)C
• Canonical SMILES: CC(C(C(=O)O)NC(=O)c1ccco1)C
• InChI: InChI=1S/C10H13NO4/c1-6(2)8(10(13)14)11-9(12)7-4-3-5-15-7/h3-6,8H,1-2H3,(H,11,12)(H,13,14)
• InChIKey: SGPKMOKGOBWXPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-ylformamido)-3-methylbutanoic acid
• IUPAC Traditional name: 2-(furan-2-ylformamido)-3-methylbutanoic acid
• Synonyms: 2-[(Furan-2-carbonyl)-amino]-3-methyl-butyric acid

Database IDs

• MDL Number: MFCD00454176
• PubChem SID: 164286642
• PubChem CID: 2827436

CALCULATED PROPERTIES

• Acid pKa: 3.7716742
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6875062
• LogD (pH = 7.4): -2.2331107
• Log P: 1.0420516
• Molar Refractivity: 51.9981 cm^3
• Polarizability: 19.871885 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.287

Product Information

• Purity: 95%