2-acetamido-3-(1H-imidazol-4-yl)propanoic acid

• ChemBase ID: 798571
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: C(=O)(C(Cc1nc[nH]c1)NC(=O)C)O
• Canonical SMILES: CC(=O)NC(C(=O)O)Cc1c[nH]cn1
• InChI: InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)
• InChIKey: KBOJOGQFRVVWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-(1H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: 2-acetamido-3-(1H-imidazol-4-yl)propanoic acid
• Synonyms: 2-(acetylamino)-3-(1h-imidazol-4-yl)propanoic acid

Database IDs

• CAS Number: 218084

CALCULATED PROPERTIES

• Acid pKa: 3.5255094
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5033505
• LogD (pH = 7.4): -3.3589473
• Log P: -2.4723117
• Molar Refractivity: 46.9371 cm^3
• Polarizability: 18.201982 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%