6-[(2E)-2-[(Z)-{hydroxy[4-(2-methylpropoxy)phenyl]methylidene}amino]-3-phenylprop-2-enamido]hexanoic acid

• ChemBase ID: 180722
• Molecular Formular: C26H32N2O5
• Molecular Mass: 452.54268
• Monoisotopic Mass: 452.23112213
• SMILES: C(=C\c1ccccc1)(/N=C(/c1ccc(OCC(C)C)cc1)\O)\C(=O)NCCCCCC(=O)O
• Canonical SMILES: CC(COc1ccc(cc1)/C(=N/C(=C/c1ccccc1)/C(=O)NCCCCCC(=O)O)/O)C
• InChI: InChI=1S/C26H32N2O5/c1-19(2)18-33-22-14-12-21(13-15-22)25(31)28-23(17-20-9-5-3-6-10-20)26(32)27-16-8-4-7-11-24(29)30/h3,5-6,9-10,12-15,17,19H,4,7-8,11,16,18H2,1-2H3,(H,27,32)(H,28,31)(H,29,30)/b23-17+
• InChIKey: LIZWOUKSDZUNFE-HAVVHWLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2E)-2-[(Z)-{hydroxy[4-(2-methylpropoxy)phenyl]methylidene}amino]-3-phenylprop-2-enamido]hexanoic acid
• IUPAC Traditional name: 6-[(2E)-2-[(Z)-{hydroxy[4-(2-methylpropoxy)phenyl]methylidene}amino]-3-phenylprop-2-enamido]hexanoic acid

Database IDs

• PubChem SID: 164236632
• PubChem CID: 5719483

CALCULATED PROPERTIES

• Acid pKa: 4.2698927
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.6124122
• LogD (pH = 7.4): 1.8515836
• Log P: 4.869033
• Molar Refractivity: 128.9881 cm^3
• Polarizability: 49.07677 Å^3
• Polar Surface Area: 108.22 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds