3-[(2Z)-3-(4-hydroxyphenyl)-2-(phenylformamido)prop-2-enamido]propanoic acid

• ChemBase ID: 182325
• Molecular Formular: C19H18N2O5
• Molecular Mass: 354.35662
• Monoisotopic Mass: 354.12157169
• SMILES: C(=C\c1ccc(cc1)O)(\NC(=O)c1ccccc1)/C(=O)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)/C(=C/c1ccc(cc1)O)/NC(=O)c1ccccc1
• InChI: InChI=1S/C19H18N2O5/c22-15-8-6-13(7-9-15)12-16(19(26)20-11-10-17(23)24)21-18(25)14-4-2-1-3-5-14/h1-9,12,22H,10-11H2,(H,20,26)(H,21,25)(H,23,24)/b16-12-
• InChIKey: KDMGTOHHZBDHRR-VBKFSLOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2Z)-3-(4-hydroxyphenyl)-2-(phenylformamido)prop-2-enamido]propanoic acid
• IUPAC Traditional name: 3-[(2Z)-3-(4-hydroxyphenyl)-2-(phenylformamido)prop-2-enamido]propanoic acid

Database IDs

• PubChem SID: 164238235
• PubChem CID: 16395419

CALCULATED PROPERTIES

• Acid pKa: 3.7948608
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.22603725
• LogD (pH = 7.4): -1.788676
• Log P: 1.4814329
• Molar Refractivity: 96.2829 cm^3
• Polarizability: 35.993446 Å^3
• Polar Surface Area: 115.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds