2-(benzylamino)-3-(cyclohexylcarbamoyl)propanoic acid

• ChemBase ID: 11253
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(C(=O)NC1CCCCC1)C(C(=O)O)NCc1ccccc1
• Canonical SMILES: O=C(CC(C(=O)O)NCc1ccccc1)NC1CCCCC1
• InChI: InChI=1S/C17H24N2O3/c20-16(19-14-9-5-2-6-10-14)11-15(17(21)22)18-12-13-7-3-1-4-8-13/h1,3-4,7-8,14-15,18H,2,5-6,9-12H2,(H,19,20)(H,21,22)
• InChIKey: VCCYANQOUCPGQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-3-(cyclohexylcarbamoyl)propanoic acid
• IUPAC Traditional name: 2-(benzylamino)-3-(cyclohexylcarbamoyl)propanoic acid
• Synonyms: 2-Benzylamino-N-cyclohexyl-succinamic acid

Database IDs

• CAS Number: 107328-14-3
• MDL Number: MFCD02069883
• PubChem SID: 160974560
• PubChem CID: 562125

CALCULATED PROPERTIES

• Acid pKa: 2.0266914
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.31700447
• LogD (pH = 7.4): -0.323325
• Log P: -0.31710055
• Molar Refractivity: 83.653 cm^3
• Polarizability: 33.10264 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false