3-(adamantan-1-ylformamido)propanoic acid

• ChemBase ID: 242209
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C12(C(=O)NCCC(=O)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)NCCC(=O)O
• InChI: InChI=1S/C14H21NO3/c16-12(17)1-2-15-13(18)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,15,18)(H,16,17)
• InChIKey: UARMCZINRRNOQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21241-42-9
• MDL Number: MFCD06371359
• PubChem SID: 164298119
• PubChem CID: 2456580

CALCULATED PROPERTIES

• Acid pKa: 4.571101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5352012
• LogD (pH = 7.4): -1.2392321
• Log P: 1.5115058
• Molar Refractivity: 65.8912 cm^3
• Polarizability: 26.083776 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 1.676

Product Information

• Purity: 95%