3-(cycloheptylcarbamoyl)propanoic acid

• ChemBase ID: 57337
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: C(=O)(CCC(=O)O)NC1CCCCCC1
• Canonical SMILES: O=C(NC1CCCCCC1)CCC(=O)O
• InChI: InChI=1S/C11H19NO3/c13-10(7-8-11(14)15)12-9-5-3-1-2-4-6-9/h9H,1-8H2,(H,12,13)(H,14,15)
• InChIKey: XSJLCCURWNGWTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cycloheptylcarbamoyl)propanoic acid
• IUPAC Traditional name: 3-(cycloheptylcarbamoyl)propanoic acid
• Synonyms: 4-(Cycloheptylamino)-4-oxobutanoic acid

Database IDs

• CAS Number: 545349-11-9
• MDL Number: MFCD03387995
• PubChem SID: 162062100
• PubChem CID: 2932888

CALCULATED PROPERTIES

• Acid pKa: 4.695882
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.39545506
• LogD (pH = 7.4): -1.3823779
• Log P: 1.2620897
• Molar Refractivity: 55.8711 cm^3
• Polarizability: 22.019754 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false