2-{[(benzylcarbamoyl)methyl](4-methoxyphenyl)amino}acetic acid

• ChemBase ID: 36279
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: N(CC(=O)NCc1ccccc1)(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)O)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C18H20N2O4/c1-24-16-9-7-15(8-10-16)20(13-18(22)23)12-17(21)19-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,19,21)(H,22,23)
• InChIKey: TWYWUYWNOJKGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzylcarbamoyl)methyl](4-methoxyphenyl)amino}acetic acid
• IUPAC Traditional name: {[(benzylcarbamoyl)methyl](4-methoxyphenyl)amino}acetic acid
• Synonyms: [[2-(Benzylamino)-2-oxoethyl](4-methoxyphenyl)-amino]acetic acid

Database IDs

• MDL Number: MFCD12027568
• PubChem SID: 160999586
• PubChem CID: 25219953

CALCULATED PROPERTIES

• Acid pKa: 4.016188
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.52684546
• LogD (pH = 7.4): -1.1289197
• Log P: 2.0207915
• Molar Refractivity: 90.4505 cm^3
• Polarizability: 34.51582 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false