(2E)-3-(benzylcarbamoyl)prop-2-enoic acid

• ChemBase ID: 120527
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(=O)(/C=C/C(=O)O)NCc1ccccc1
• Canonical SMILES: O=C(/C=C/C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C11H11NO3/c13-10(6-7-11(14)15)12-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+
• InChIKey: BHWGQIYJCMMSNM-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(benzylcarbamoyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(benzylcarbamoyl)prop-2-enoic acid
• Synonyms: (E)-4-(benzylamino)-4-oxobut-2-enoic acid

Database IDs

• PubChem SID: 162214880
• PubChem CID: 716464

CALCULATED PROPERTIES

• Acid pKa: 3.84818
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5561066
• LogD (pH = 7.4): -2.1396556
• Log P: 1.1002922
• Molar Refractivity: 55.9385 cm^3
• Polarizability: 21.027367 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true