2-[(2Z)-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enamido]propanoic acid

• ChemBase ID: 183250
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: C(=C\c1ccc(OC(C)C)cc1)(/C(=O)NC(C(=O)O)C)\NC(=O)c1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)/C=C(/C(=O)NC(C(=O)O)C)\NC(=O)c1ccccc1)C
• InChI: InChI=1S/C22H24N2O5/c1-14(2)29-18-11-9-16(10-12-18)13-19(21(26)23-15(3)22(27)28)24-20(25)17-7-5-4-6-8-17/h4-15H,1-3H3,(H,23,26)(H,24,25)(H,27,28)/b19-13-
• InChIKey: ISVVUANIJIHQHR-UYRXBGFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2Z)-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enamido]propanoic acid
• IUPAC Traditional name: 2-[(2Z)-3-(4-isopropoxyphenyl)-2-(phenylformamido)prop-2-enamido]propanoic acid

Database IDs

• PubChem SID: 164239160
• PubChem CID: 5337855

CALCULATED PROPERTIES

• Acid pKa: 3.456524
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.69881517
• LogD (pH = 7.4): -0.65552056
• Log P: 2.7324615
• Molar Refractivity: 109.7271 cm^3
• Polarizability: 41.569546 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