2-{[(cyclohexylcarbamoyl)methyl](phenyl)amino}acetic acid

• ChemBase ID: 36356
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N(CC(=O)NC1CCCCC1)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NC1CCCCC1
• InChI: InChI=1S/C16H22N2O3/c19-15(17-13-7-3-1-4-8-13)11-18(12-16(20)21)14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H,17,19)(H,20,21)
• InChIKey: XTTPRULHHFWTOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(cyclohexylcarbamoyl)methyl](phenyl)amino}acetic acid
• IUPAC Traditional name: {[(cyclohexylcarbamoyl)methyl](phenyl)amino}acetic acid
• Synonyms: [[2-(Cyclohexylamino)-2-oxoethyl](phenyl)amino]-acetic acid

Database IDs

• MDL Number: MFCD12027645
• PubChem SID: 160999663
• PubChem CID: 25220029

CALCULATED PROPERTIES

• Acid pKa: 4.3611546
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0857253
• LogD (pH = 7.4): -0.66437954
• Log P: 2.2532604
• Molar Refractivity: 80.3889 cm^3
• Polarizability: 30.886475 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false