3-{[3-(azepane-1-carbonyl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 32218
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: C(=O)(N1CCCCCC1)c1cc(NC(=O)CCC(=O)O)ccc1
• Canonical SMILES: OC(=O)CCC(=O)Nc1cccc(c1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C17H22N2O4/c20-15(8-9-16(21)22)18-14-7-5-6-13(12-14)17(23)19-10-3-1-2-4-11-19/h5-7,12H,1-4,8-11H2,(H,18,20)(H,21,22)
• InChIKey: CLYJUSVSDYKHCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(azepane-1-carbonyl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[3-(azepane-1-carbonyl)phenyl]carbamoyl}propanoic acid
• Synonyms: 4-[3-(1-Azepanylcarbonyl)anilino]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD11089870
• PubChem SID: 160995525
• PubChem CID: 25049802

CALCULATED PROPERTIES

• Acid pKa: 3.7207358
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15017067
• LogD (pH = 7.4): -1.6683147
• Log P: 1.6287462
• Molar Refractivity: 87.4291 cm^3
• Polarizability: 32.598206 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false