3-(cyclohexylamino)propanoic acid

• ChemBase ID: 111703
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: OC(=O)CCNC1CCCCC1
• Canonical SMILES: OC(=O)CCNC1CCCCC1
• InChI: InChI=1S/C9H17NO2/c11-9(12)6-7-10-8-4-2-1-3-5-8/h8,10H,1-7H2,(H,11,12)
• InChIKey: ATFRXUJCSMOJPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclohexylamino)propanoic acid
• IUPAC Traditional name: 3-(cyclohexylamino)propanoic acid
• Synonyms: N-CYCLOHEXYL-β-ALANINE

Database IDs

• CAS Number: 26872-84-4
• PubChem SID: 162097167
• PubChem CID: 33631

CALCULATED PROPERTIES

• Acid pKa: 4.0686193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1630665
• LogD (pH = 7.4): -1.1503525
• Log P: -1.1504891
• Molar Refractivity: 46.4916 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true