2-{2-[(5-tert-butyl-2-methylfuran-3-yl)formamido]acetamido}acetic acid

• ChemBase ID: 14434
• Molecular Formular: C14H20N2O5
• Molecular Mass: 296.319
• Monoisotopic Mass: 296.13722175
• SMILES: c1c(c(oc1C(C)(C)C)C)C(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(c1cc(oc1C)C(C)(C)C)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C14H20N2O5/c1-8-9(5-10(21-8)14(2,3)4)13(20)16-6-11(17)15-7-12(18)19/h5H,6-7H2,1-4H3,(H,15,17)(H,16,20)(H,18,19)
• InChIKey: HUZDCZIRBTZJNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(5-tert-butyl-2-methylfuran-3-yl)formamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[(5-tert-butyl-2-methylfuran-3-yl)formamido]acetamido}acetic acid
• Synonyms: {2-[(5-tert-Butyl-2-methyl-furan-3-carbonyl)-amino]-acetylamino}-acetic acid

Database IDs

• MDL Number: MFCD02222722
• PubChem SID: 160977741
• PubChem CID: 645395

CALCULATED PROPERTIES

• Acid pKa: 3.46184
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8032064
• LogD (pH = 7.4): -3.1613088
• Log P: 0.22512648
• Molar Refractivity: 75.1277 cm^3
• Polarizability: 28.319988 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false