3-(1H-imidazol-5-yl)-2-[(4-methoxyphenyl)formamido]propanoic acid

• ChemBase ID: 189643
• Molecular Formular: C14H15N3O4
• Molecular Mass: 289.2866
• Monoisotopic Mass: 289.10625598
• SMILES: C(=O)(NC(C(=O)O)Cc1[nH]cnc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cnc[nH]1
• InChI: InChI=1S/C14H15N3O4/c1-21-11-4-2-9(3-5-11)13(18)17-12(14(19)20)6-10-7-15-8-16-10/h2-5,7-8,12H,6H2,1H3,(H,15,16)(H,17,18)(H,19,20)
• InChIKey: LMLSSYWZBJKKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-5-yl)-2-[(4-methoxyphenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-(3H-imidazol-4-yl)-2-[(4-methoxyphenyl)formamido]propanoic acid

Database IDs

• PubChem SID: 164245553
• PubChem CID: 2787196

CALCULATED PROPERTIES

• Acid pKa: 3.143492
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.67557865
• LogD (pH = 7.4): -1.3866405
• Log P: -0.6567337
• Molar Refractivity: 74.6365 cm^3
• Polarizability: 28.203848 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds