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

• ChemBase ID: 36343
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: N(CC(=O)NC1CC1)(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(CN(c1ccccc1)CC(=O)O)NC1CC1
• InChI: InChI=1S/C13H16N2O3/c16-12(14-10-6-7-10)8-15(9-13(17)18)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,16)(H,17,18)
• InChIKey: MSOYOCAEXUABRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027632
• PubChem SID: 160999650
• PubChem CID: 25220016

CALCULATED PROPERTIES

• Acid pKa: 4.3235497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.28298017
• LogD (pH = 7.4): -2.0261688
• Log P: 0.9195543
• Molar Refractivity: 66.5859 cm^3
• Polarizability: 25.381172 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false