ethyl 3-[(2E)-2-{[4-(2-methylpropoxy)phenyl]formamido}-3-phenylprop-2-enamido]propanoate

• ChemBase ID: 192255
• Molecular Formular: C25H30N2O5
• Molecular Mass: 438.5161
• Monoisotopic Mass: 438.21547207
• SMILES: C(=C\c1ccccc1)(/NC(=O)c1ccc(OCC(C)C)cc1)\C(=O)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC(=O)/C(=C\c1ccccc1)/NC(=O)c1ccc(cc1)OCC(C)C
• InChI: InChI=1S/C25H30N2O5/c1-4-31-23(28)14-15-26-25(30)22(16-19-8-6-5-7-9-19)27-24(29)20-10-12-21(13-11-20)32-17-18(2)3/h5-13,16,18H,4,14-15,17H2,1-3H3,(H,26,30)(H,27,29)/b22-16+
• InChIKey: MXTPNBVONUDCQN-CJLVFECKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2E)-2-{[4-(2-methylpropoxy)phenyl]formamido}-3-phenylprop-2-enamido]propanoate
• IUPAC Traditional name: ethyl 3-[(2E)-2-{[4-(2-methylpropoxy)phenyl]formamido}-3-phenylprop-2-enamido]propanoate

Database IDs

• PubChem SID: 164248165
• PubChem CID: 5844222

CALCULATED PROPERTIES

• Acid pKa: 13.298688
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3743274
• LogD (pH = 7.4): 3.3743315
• Log P: 3.3743322
• Molar Refractivity: 124.0271 cm^3
• Polarizability: 47.33531 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds