2-(adamantan-1-ylformamido)-3-phenylpropanoic acid

• ChemBase ID: 246236
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: C12(C(=O)NC(C(=O)O)Cc3ccccc3)CC3CC(C2)CC(C1)C3
• Canonical SMILES: OC(=O)C(NC(=O)C12CC3CC(C2)CC(C1)C3)Cc1ccccc1
• InChI: InChI=1S/C20H25NO3/c22-18(23)17(9-13-4-2-1-3-5-13)21-19(24)20-10-14-6-15(11-20)8-16(7-14)12-20/h1-5,14-17H,6-12H2,(H,21,24)(H,22,23)
• InChIKey: CPOZZGCEUIQCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-ylformamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(adamantan-1-ylformamido)-3-phenylpropanoic acid
• Synonyms: 2-[(1-adamantylcarbonyl)amino]-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD01847035
• PubChem SID: 164302146
• PubChem CID: 4961917

CALCULATED PROPERTIES

• Acid pKa: 4.1411567
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1248963
• LogD (pH = 7.4): 0.42685992
• Log P: 3.4995837
• Molar Refractivity: 90.3047 cm^3
• Polarizability: 35.644188 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 3.479

Product Information

• Purity: 95%