3-{[4-(azepan-1-yl)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 35796
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(c2ccc(NC(=O)CCC(=O)O)cc2)CCCCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCCCCC1)CCC(=O)O
• InChI: InChI=1S/C16H22N2O3/c19-15(9-10-16(20)21)17-13-5-7-14(8-6-13)18-11-3-1-2-4-12-18/h5-8H,1-4,9-12H2,(H,17,19)(H,20,21)
• InChIKey: QIQXSDGBZBAACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(azepan-1-yl)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[4-(azepan-1-yl)phenyl]carbamoyl}propanoic acid
• Synonyms: 4-[(4-Azepan-1-ylphenyl)amino]-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD03834543
• PubChem SID: 160999103
• PubChem CID: 776847

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.1407256
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7797287
• LogD (pH = 7.4): -0.5917323
• Log P: 0.89526975
• Molar Refractivity: 82.9859 cm^3
• Polarizability: 30.873108 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false