2-({4-[(2Z)-3-phenyl-2-(phenylformamido)prop-2-enamido]phenyl}formamido)acetic acid

• ChemBase ID: 188983
• Molecular Formular: C25H21N3O5
• Molecular Mass: 443.45134
• Monoisotopic Mass: 443.14812079
• SMILES: C(=C\c1ccccc1)(/C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1)\NC(=O)c1ccccc1
• Canonical SMILES: OC(=O)CNC(=O)c1ccc(cc1)NC(=O)/C(=C/c1ccccc1)/NC(=O)c1ccccc1
• InChI: InChI=1S/C25H21N3O5/c29-22(30)16-26-23(31)19-11-13-20(14-12-19)27-25(33)21(15-17-7-3-1-4-8-17)28-24(32)18-9-5-2-6-10-18/h1-15H,16H2,(H,26,31)(H,27,33)(H,28,32)(H,29,30)/b21-15-
• InChIKey: WNUATWWWJHSRCU-QNGOZBTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(2Z)-3-phenyl-2-(phenylformamido)prop-2-enamido]phenyl}formamido)acetic acid
• IUPAC Traditional name: ({4-[(2Z)-3-phenyl-2-(phenylformamido)prop-2-enamido]phenyl}formamido)acetic acid

Database IDs

• PubChem SID: 164244893
• PubChem CID: 6517977

CALCULATED PROPERTIES

• Acid pKa: 3.384341
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.5373191
• LogD (pH = 7.4): -0.7669551
• Log P: 2.6398702
• Molar Refractivity: 125.1361 cm^3
• Polarizability: 45.943535 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds