6-[(2Z)-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enamido]hexanoic acid

• ChemBase ID: 181075
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: C(=C\c1ccc(OC(C)C)cc1)(\NC(=O)c1ccccc1)/C(=O)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNC(=O)/C(=C/c1ccc(cc1)OC(C)C)/NC(=O)c1ccccc1
• InChI: InChI=1S/C25H30N2O5/c1-18(2)32-21-14-12-19(13-15-21)17-22(27-24(30)20-9-5-3-6-10-20)25(31)26-16-8-4-7-11-23(28)29/h3,5-6,9-10,12-15,17-18H,4,7-8,11,16H2,1-2H3,(H,26,31)(H,27,30)(H,28,29)/b22-17-
• InChIKey: BIKGHFJAFDRBEP-XLNRJJMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2Z)-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enamido]hexanoic acid
• IUPAC Traditional name: 6-[(2Z)-3-(4-isopropoxyphenyl)-2-(phenylformamido)prop-2-enamido]hexanoic acid

Database IDs

• PubChem SID: 164236985
• PubChem CID: 5909988

CALCULATED PROPERTIES

• Acid pKa: 4.3383656
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3896766
• LogD (pH = 7.4): 0.6436951
• Log P: 3.5785084
• Molar Refractivity: 123.8896 cm^3
• Polarizability: 47.0834 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds