2-[(2E)-2-(phenylformamido)-3-[3-(propan-2-yloxy)phenyl]prop-2-enamido]propanoic acid

• ChemBase ID: 183489
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: C(=C\c1cc(OC(C)C)ccc1)(\C(=O)NC(C(=O)O)C)/NC(=O)c1ccccc1
• Canonical SMILES: CC(Oc1cccc(c1)/C=C(\C(=O)NC(C(=O)O)C)/NC(=O)c1ccccc1)C
• InChI: InChI=1S/C22H24N2O5/c1-14(2)29-18-11-7-8-16(12-18)13-19(21(26)23-15(3)22(27)28)24-20(25)17-9-5-4-6-10-17/h4-15H,1-3H3,(H,23,26)(H,24,25)(H,27,28)/b19-13+
• InChIKey: GEJWWGWCXLOLAA-CPNJWEJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-2-(phenylformamido)-3-[3-(propan-2-yloxy)phenyl]prop-2-enamido]propanoic acid
• IUPAC Traditional name: 2-[(2E)-3-(3-isopropoxyphenyl)-2-(phenylformamido)prop-2-enamido]propanoic acid

Database IDs

• PubChem SID: 164239399
• PubChem CID: 5915343

CALCULATED PROPERTIES

• Acid pKa: 3.343201
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.5904032
• LogD (pH = 7.4): -0.6841907
• Log P: 2.7324615
• Molar Refractivity: 109.7271 cm^3
• Polarizability: 41.57028 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds