2-({[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]methyl}(phenyl)amino)acetic acid

• ChemBase ID: 36322
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: N(CC(=O)NCc1cc2c(OCO2)cc1)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H18N2O5/c21-17(10-20(11-18(22)23)14-4-2-1-3-5-14)19-9-13-6-7-15-16(8-13)25-12-24-15/h1-8H,9-12H2,(H,19,21)(H,22,23)
• InChIKey: IVPYXXPSAWUHSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]methyl}(phenyl)amino)acetic acid
• IUPAC Traditional name: ({[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]methyl}(phenyl)amino)acetic acid
• Synonyms: [{2-[(1,3-Benzodioxol-5-ylmethyl)amino]-2-oxoethyl}(phenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027611
• PubChem SID: 160999629
• PubChem CID: 25219995

CALCULATED PROPERTIES

• Acid pKa: 4.0108104
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.30259073
• LogD (pH = 7.4): -1.3511403
• Log P: 1.8016963
• Molar Refractivity: 89.7542 cm^3
• Polarizability: 34.49832 Å^3
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false