3-[(2E)-3-phenyl-2-(phenylformamido)prop-2-enamido]propanoic acid

• ChemBase ID: 182667
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: C(=C\c1ccccc1)(/NC(=O)c1ccccc1)\C(=O)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)/C(=C\c1ccccc1)/NC(=O)c1ccccc1
• InChI: InChI=1S/C19H18N2O4/c22-17(23)11-12-20-19(25)16(13-14-7-3-1-4-8-14)21-18(24)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H,20,25)(H,21,24)(H,22,23)/b16-13+
• InChIKey: URSTUCYFNQKYKE-DTQAZKPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-phenyl-2-(phenylformamido)prop-2-enamido]propanoic acid
• IUPAC Traditional name: 3-[(2E)-3-phenyl-2-(phenylformamido)prop-2-enamido]propanoic acid

Database IDs

• PubChem SID: 164238577
• PubChem CID: 5340143

CALCULATED PROPERTIES

• Acid pKa: 3.8708
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.15093988
• LogD (pH = 7.4): -1.4435391
• Log P: 1.7849982
• Molar Refractivity: 94.302 cm^3
• Polarizability: 35.3641 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds