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

• ChemBase ID: 36338
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: N(CC(=O)NCC1CCCCC1)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NCC1CCCCC1
• InChI: InChI=1S/C17H24N2O3/c20-16(18-11-14-7-3-1-4-8-14)12-19(13-17(21)22)15-9-5-2-6-10-15/h2,5-6,9-10,14H,1,3-4,7-8,11-13H2,(H,18,20)(H,21,22)
• InChIKey: HILITJXQFLNXNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(cyclohexylmethyl)carbamoyl]methyl}(phenyl)amino)acetic acid
• IUPAC Traditional name: {[(cyclohexylmethylcarbamoyl)methyl](phenyl)amino}acetic acid
• Synonyms: [{2-[(Cyclohexylmethyl)amino]-2-oxoethyl}(phenyl)-amino]acetic acid

Database IDs

• MDL Number: MFCD12027627
• PubChem SID: 160999645
• PubChem CID: 25220011

CALCULATED PROPERTIES

• Acid pKa: 4.2494664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2962866
• LogD (pH = 7.4): -0.43092373
• Log P: 2.568273
• Molar Refractivity: 85.1197 cm^3
• Polarizability: 32.723907 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false