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

• ChemBase ID: 36321
• Molecular Formular: C17H18N2O3
• Molecular Mass: 298.33642
• Monoisotopic Mass: 298.13174245
• SMILES: N(CC(=O)NCc1ccccc1)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NCc1ccccc1
• InChI: InChI=1S/C17H18N2O3/c20-16(18-11-14-7-3-1-4-8-14)12-19(13-17(21)22)15-9-5-2-6-10-15/h1-10H,11-13H2,(H,18,20)(H,21,22)
• InChIKey: ARRRXWQARWGHKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027610
• PubChem SID: 160999628
• PubChem CID: 12321859

CALCULATED PROPERTIES

• Acid pKa: 4.224545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.88297886
• LogD (pH = 7.4): -0.8381435
• Log P: 2.1784627
• Molar Refractivity: 83.9873 cm^3
• Polarizability: 31.988205 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