3-acetamido-3-(furan-2-yl)propanoic acid

• ChemBase ID: 13918
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1(C(CC(=O)O)NC(=O)C)ccco1
• Canonical SMILES: OC(=O)CC(c1ccco1)NC(=O)C
• InChI: InChI=1S/C9H11NO4/c1-6(11)10-7(5-9(12)13)8-3-2-4-14-8/h2-4,7H,5H2,1H3,(H,10,11)(H,12,13)
• InChIKey: QAOLEQUBYVTGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-3-(furan-2-yl)propanoic acid
• IUPAC Traditional name: 3-acetamido-3-(furan-2-yl)propanoic acid
• Synonyms: 3-(Acetylamino)-3-(2-furyl)propanoic acid

Database IDs

• MDL Number: MFCD01014235
• PubChem SID: 160977225
• PubChem CID: 3109777

CALCULATED PROPERTIES

• Acid pKa: 4.219042
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5478119
• LogD (pH = 7.4): -3.2675416
• Log P: -0.24712938
• Molar Refractivity: 46.8203 cm^3
• Polarizability: 18.245543 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false