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

• ChemBase ID: 246267
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C12(C(=O)NC(C(=O)O)Cc3nc[nH]c3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)NC(C(=O)O)Cc1nc[nH]c1
• InChI: InChI=1S/C17H23N3O3/c21-15(22)14(4-13-8-18-9-19-13)20-16(23)17-5-10-1-11(6-17)3-12(2-10)7-17/h8-12,14H,1-7H2,(H,18,19)(H,20,23)(H,21,22)
• InChIKey: IVTNWTBHDBDPGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-ylformamido)-3-(1H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: 2-(adamantan-1-ylformamido)-3-(1H-imidazol-4-yl)propanoic acid
• Synonyms: 2-[(1-adamantylcarbonyl)amino]-3-(1H-imidazol-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD06660803
• PubChem SID: 164302177
• PubChem CID: 4961920

CALCULATED PROPERTIES

• Acid pKa: 3.8355699
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.11086834
• LogD (pH = 7.4): -0.74775535
• Log P: 0.14713705
• Molar Refractivity: 82.6817 cm^3
• Polarizability: 32.50555 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%