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

• ChemBase ID: 264044
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: n1c(CC(C(=O)O)NC(=O)CCc2ccccc2)c[nH]c1.O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]cn1)CCc1ccccc1.O
• InChI: InChI=1S/C15H17N3O3.H2O/c19-14(7-6-11-4-2-1-3-5-11)18-13(15(20)21)8-12-9-16-10-17-12;/h1-5,9-10,13H,6-8H2,(H,16,17)(H,18,19)(H,20,21);1H2
• InChIKey: RWWZYCBROGHRDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-yl)-2-(3-phenylpropanamido)propanoic acid hydrate
• IUPAC Traditional name: 3-(1H-imidazol-4-yl)-2-(3-phenylpropanamido)propanoic acid hydrate
• Synonyms: 3-(1H-imidazol-4-yl)-2-(3-phenylpropanamido)propanoic acid hydrate

Database IDs

• MDL Number: MFCD13196235
• PubChem SID: 164319954
• PubChem CID: 45792479

CALCULATED PROPERTIES

• Acid pKa: 3.7438426
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.21741323
• LogD (pH = 7.4): -1.074957
• Log P: -0.1829473
• Molar Refractivity: 76.26 cm^3
• Polarizability: 29.530771 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.516

Product Information

• Purity: 95%