2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

• ChemBase ID: 205978
• Molecular Formular: C24H24N2O8
• Molecular Mass: 468.45596
• Monoisotopic Mass: 468.15326574
• SMILES: C1(N2[C@H](C(=O)NC(C(=O)O)Cc3ccccc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C24H24N2O8/c1-32-17-10-8-14-19(20(17)33-2)24(31)34-22(14)26-16(9-11-18(26)27)21(28)25-15(23(29)30)12-13-6-4-3-5-7-13/h3-8,10,15-16,22H,9,11-12H2,1-2H3,(H,25,28)(H,29,30)/t15?,16-,22?/m0/s1
• InChIKey: YRNJGNOEGRMQMA-BXFSZVDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanoic acid
• IUPAC Traditional name: 2-{[(2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-5-oxopyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164261888
• PubChem CID: 16401491

CALCULATED PROPERTIES

• Acid pKa: 3.2747993
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.38596895
• LogD (pH = 7.4): -1.6105443
• Log P: 1.8207744
• Molar Refractivity: 117.2338 cm^3
• Polarizability: 45.71029 Å^3
• Polar Surface Area: 131.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds