methyl 3-(1H-imidazol-4-yl)-2-(3-phenylpropanamido)propanoate

• ChemBase ID: 264051
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: n1c(CC(C(=O)OC)NC(=O)CCc2ccccc2)c[nH]c1
• Canonical SMILES: COC(=O)C(Cc1c[nH]cn1)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C16H19N3O3/c1-22-16(21)14(9-13-10-17-11-18-13)19-15(20)8-7-12-5-3-2-4-6-12/h2-6,10-11,14H,7-9H2,1H3,(H,17,18)(H,19,20)
• InChIKey: JSZGGIXQCNHMAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-imidazol-4-yl)-2-(3-phenylpropanamido)propanoate
• IUPAC Traditional name: methyl 3-(1H-imidazol-4-yl)-2-(3-phenylpropanamido)propanoate
• Synonyms: methyl 3-(1H-imidazol-4-yl)-2-(3-phenylpropanamido)propanoate

Database IDs

• MDL Number: MFCD13196236
• PubChem SID: 164319961
• PubChem CID: 45792480

CALCULATED PROPERTIES

• Acid pKa: 12.215759
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.450666
• LogD (pH = 7.4): 1.182429
• Log P: 1.2326176
• Molar Refractivity: 81.0291 cm^3
• Polarizability: 31.614254 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 0.635

Product Information

• Purity: 95%