2-[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 181395
• Molecular Formular: C22H22N2O6S
• Molecular Mass: 442.48488
• Monoisotopic Mass: 442.11985743
• SMILES: C(=C\c1cc2c(OCO2)cc1)(\C(=O)NC(C(=O)O)CCSC)/NC(=O)c1ccccc1
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)/C(=C\c1ccc2c(c1)OCO2)/NC(=O)c1ccccc1
• InChI: InChI=1S/C22H22N2O6S/c1-31-10-9-16(22(27)28)23-21(26)17(24-20(25)15-5-3-2-4-6-15)11-14-7-8-18-19(12-14)30-13-29-18/h2-8,11-12,16H,9-10,13H2,1H3,(H,23,26)(H,24,25)(H,27,28)/b17-11+
• InChIKey: CSSWRNDDVNXJLD-GZTJUZNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-[(2E)-3-(2H-1,3-benzodioxol-5-yl)-2-(phenylformamido)prop-2-enamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164237305
• PubChem CID: 5722507

CALCULATED PROPERTIES

• Acid pKa: 3.3416924
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.24766195
• LogD (pH = 7.4): -1.0256456
• Log P: 2.3914115
• Molar Refractivity: 116.9521 cm^3
• Polarizability: 44.616592 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds