2-[(2E)-3-(4-methoxyphenyl)-2-(phenylformamido)prop-2-enamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 181573
• Molecular Formular: C22H24N2O5S
• Molecular Mass: 428.50136
• Monoisotopic Mass: 428.14059288
• SMILES: C(=C\c1ccc(cc1)OC)(\C(=O)NC(C(=O)O)CCSC)/NC(=O)c1ccccc1
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)/C(=C\c1ccc(cc1)OC)/NC(=O)c1ccccc1
• InChI: InChI=1S/C22H24N2O5S/c1-29-17-10-8-15(9-11-17)14-19(24-20(25)16-6-4-3-5-7-16)21(26)23-18(22(27)28)12-13-30-2/h3-11,14,18H,12-13H2,1-2H3,(H,23,26)(H,24,25)(H,27,28)/b19-14+
• InChIKey: GRNDOVALYPVDSF-XMHGGMMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237483
• PubChem CID: 5723576

CALCULATED PROPERTIES

• Acid pKa: 3.5615177
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.67771906
• LogD (pH = 7.4): -0.74568874
• Log P: 2.6105068
• Molar Refractivity: 117.6484 cm^3
• Polarizability: 44.63424 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds