4-(methylsulfanyl)-2-[(2E)-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enamido]butanoic acid

• ChemBase ID: 180912
• Molecular Formular: C24H28N2O5S
• Molecular Mass: 456.55452
• Monoisotopic Mass: 456.17189301
• SMILES: C(=C\c1ccc(OC(C)C)cc1)(\C(=O)NC(C(=O)O)CCSC)/NC(=O)c1ccccc1
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)/C(=C\c1ccc(cc1)OC(C)C)/NC(=O)c1ccccc1
• InChI: InChI=1S/C24H28N2O5S/c1-16(2)31-19-11-9-17(10-12-19)15-21(26-22(27)18-7-5-4-6-8-18)23(28)25-20(24(29)30)13-14-32-3/h4-12,15-16,20H,13-14H2,1-3H3,(H,25,28)(H,26,27)(H,29,30)/b21-15+
• InChIKey: PCINREHAQSFCFW-RCCKNPSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-[(2E)-2-(phenylformamido)-3-[4-(propan-2-yloxy)phenyl]prop-2-enamido]butanoic acid
• IUPAC Traditional name: 2-[(2E)-3-(4-isopropoxyphenyl)-2-(phenylformamido)prop-2-enamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164236822
• PubChem CID: 5754413

CALCULATED PROPERTIES

• Acid pKa: 3.5594468
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.449105
• LogD (pH = 7.4): 0.027013637
• Log P: 3.38389
• Molar Refractivity: 126.8158 cm^3
• Polarizability: 48.308548 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds