6-[(2E)-3-(4-hydroxyphenyl)-2-(phenylformamido)prop-2-enamido]hexanoic acid

• ChemBase ID: 181211
• Molecular Formular: C22H24N2O5
• Molecular Mass: 396.43636
• Monoisotopic Mass: 396.16852188
• SMILES: C(=C\c1ccc(cc1)O)(/NC(=O)c1ccccc1)\C(=O)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNC(=O)/C(=C\c1ccc(cc1)O)/NC(=O)c1ccccc1
• InChI: InChI=1S/C22H24N2O5/c25-18-12-10-16(11-13-18)15-19(24-21(28)17-7-3-1-4-8-17)22(29)23-14-6-2-5-9-20(26)27/h1,3-4,7-8,10-13,15,25H,2,5-6,9,14H2,(H,23,29)(H,24,28)(H,26,27)/b19-15+
• InChIKey: FBNKGCXFQVJKRJ-XDJHFCHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2E)-3-(4-hydroxyphenyl)-2-(phenylformamido)prop-2-enamido]hexanoic acid
• IUPAC Traditional name: 6-[(2E)-3-(4-hydroxyphenyl)-2-(phenylformamido)prop-2-enamido]hexanoic acid

Database IDs

• PubChem SID: 164237121
• PubChem CID: 1755707

CALCULATED PROPERTIES

• Acid pKa: 4.338361
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.4703329
• LogD (pH = 7.4): -0.28084213
• Log P: 2.6592314
• Molar Refractivity: 110.2399 cm^3
• Polarizability: 41.499535 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds