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

• ChemBase ID: 183373
• Molecular Formular: C24H28N2O5
• Molecular Mass: 424.48952
• Monoisotopic Mass: 424.19982201
• SMILES: C(=C\c1ccc(OC(C)C)cc1)(/C(=O)NC(C(=O)O)C(C)C)\NC(=O)c1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)/C=C(/C(=O)NC(C(=O)O)C(C)C)\NC(=O)c1ccccc1)C
• InChI: InChI=1S/C24H28N2O5/c1-15(2)21(24(29)30)26-23(28)20(25-22(27)18-8-6-5-7-9-18)14-17-10-12-19(13-11-17)31-16(3)4/h5-16,21H,1-4H3,(H,25,27)(H,26,28)(H,29,30)/b20-14-
• InChIKey: SIFHZYJZURFFSS-ZHZULCJRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239283
• PubChem CID: 6517428

CALCULATED PROPERTIES

• Acid pKa: 3.5761921
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7010163
• LogD (pH = 7.4): 0.26854113
• Log P: 3.6199567
• Molar Refractivity: 118.7227 cm^3
• Polarizability: 45.244804 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds