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

• ChemBase ID: 36325
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: N(CC(=O)NCc1occc1)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NCc1ccco1
• InChI: InChI=1S/C15H16N2O4/c18-14(16-9-13-7-4-8-21-13)10-17(11-15(19)20)12-5-2-1-3-6-12/h1-8H,9-11H2,(H,16,18)(H,19,20)
• InChIKey: DUVAZEKEUADJEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(furan-2-ylmethyl)carbamoyl]methyl}(phenyl)amino)acetic acid
• IUPAC Traditional name: ({[(furan-2-ylmethyl)carbamoyl]methyl}(phenyl)amino)acetic acid
• Synonyms: [{2-[(2-Furylmethyl)amino]-2-oxoethyl}(phenyl)-amino]acetic acid

Database IDs

• MDL Number: MFCD12027614
• PubChem SID: 160999632
• PubChem CID: 25219998

CALCULATED PROPERTIES

• Acid pKa: 4.315805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.028944628
• LogD (pH = 7.4): -1.7127211
• Log P: 1.2387094
• Molar Refractivity: 76.3782 cm^3
• Polarizability: 28.90078 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false