2-[(2E)-3-(2-ethoxyphenyl)-2-(phenylformamido)prop-2-enamido]acetic acid

• ChemBase ID: 119240
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: C(=C\c1c(OCC)cccc1)(/NC(=O)c1ccccc1)\C(=O)NCC(=O)O
• Canonical SMILES: CCOc1ccccc1/C=C(\C(=O)NCC(=O)O)/NC(=O)c1ccccc1
• InChI: InChI=1S/C20H20N2O5/c1-2-27-17-11-7-6-10-15(17)12-16(20(26)21-13-18(23)24)22-19(25)14-8-4-3-5-9-14/h3-12H,2,13H2,1H3,(H,21,26)(H,22,25)(H,23,24)/b16-12+
• InChIKey: QICMKDHDUXOYJU-FOWTUZBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(2-ethoxyphenyl)-2-(phenylformamido)prop-2-enamido]acetic acid
• IUPAC Traditional name: [(2E)-3-(2-ethoxyphenyl)-2-(phenylformamido)prop-2-enamido]acetic acid
• Synonyms: (E)-2-(2-benzamido-3-(2-ethoxyphenyl)acrylamido)acetic acid

Database IDs

• PubChem SID: 162107452
• PubChem CID: 5914472

CALCULATED PROPERTIES

• Acid pKa: 3.3108058
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.42565528
• LogD (pH = 7.4): -1.676709
• Log P: 1.7471222
• Molar Refractivity: 100.8144 cm^3
• Polarizability: 37.899773 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true