4-(adamantan-1-ylformamido)butanoic acid

• ChemBase ID: 244854
• Molecular Formular: C15H23NO3
• Molecular Mass: 265.34802
• Monoisotopic Mass: 265.1677936
• SMILES: C12(C(=O)NCCCC(=O)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)NCCCC(=O)O
• InChI: InChI=1S/C15H23NO3/c17-13(18)2-1-3-16-14(19)15-7-10-4-11(8-15)6-12(5-10)9-15/h10-12H,1-9H2,(H,16,19)(H,17,18)
• InChIKey: UXQXORHKKDWVER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-ylformamido)butanoic acid
• IUPAC Traditional name: 4-(adamantan-1-ylformamido)butanoic acid
• Synonyms: 4-[(1-adamantylcarbonyl)amino]butanoic acid

Database IDs

• CAS Number: 35091-21-5
• MDL Number: MFCD00194154
• PubChem SID: 164300764
• PubChem CID: 1713607

CALCULATED PROPERTIES

• Acid pKa: 4.2721915
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.54901016
• LogD (pH = 7.4): -1.1832837
• Log P: 1.800167
• Molar Refractivity: 70.6462 cm^3
• Polarizability: 27.917133 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.978

Product Information

• Purity: 95%