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

• ChemBase ID: 265667
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: C(=O)(NC(C(=O)O)Cc1nc[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)NC(C(=O)O)Cc1nc[nH]c1
• InChI: InChI=1S/C13H19N3O3/c17-12(9-4-2-1-3-5-9)16-11(13(18)19)6-10-7-14-8-15-10/h7-9,11H,1-6H2,(H,14,15)(H,16,17)(H,18,19)
• InChIKey: JFJCBWLFDHAFRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09047482
• PubChem SID: 164321577
• PubChem CID: 16775064

CALCULATED PROPERTIES

• Acid pKa: 3.8157225
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.37968525
• LogD (pH = 7.4): -1.238067
• Log P: -0.34381208
• Molar Refractivity: 68.1393 cm^3
• Polarizability: 26.611914 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.45

Product Information

• Purity: 95%