3-{[(adamantan-1-yl)carbamoyl]amino}propanoic acid

• ChemBase ID: 232989
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: C12(NC(=O)NCCC(=O)O)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)NCCC(=O)O
• InChI: InChI=1S/C14H22N2O3/c17-12(18)1-2-15-13(19)16-14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,1-8H2,(H,17,18)(H2,15,16,19)
• InChIKey: RORLHZOSLJVILS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(adamantan-1-yl)carbamoyl]amino}propanoic acid
• IUPAC Traditional name: 3-{[(adamantan-1-yl)carbamoyl]amino}propanoic acid
• Synonyms: 3-{[(1-adamantylamino)carbonyl]amino}propanoic acid; N-[(1-adamantylamino)carbonyl]-beta-alanine

Database IDs

• CAS Number: 33205-70-8
• MDL Number: MFCD01791133
• PubChem SID: 164288899
• PubChem CID: 749959

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4265871
• LogD (pH = 7.4): -2.1419685
• Log P: 0.8899207
• Molar Refractivity: 69.3368 cm^3
• Polarizability: 27.23796 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.2023096

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.068

Product Information

• Purity: 95%