(2R)-2-{[1-(2H-1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]formamido}-2-phenylacetic acid

• ChemBase ID: 212385
• Molecular Formular: C20H18N2O6
• Molecular Mass: 382.36672
• Monoisotopic Mass: 382.11648631
• SMILES: N1(C(=O)CC(C(=O)N[C@@H](C(=O)O)c2ccccc2)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)[C@@H](c1ccccc1)NC(=O)C1CC(=O)N(C1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18N2O6/c23-17-8-13(10-22(17)14-6-7-15-16(9-14)28-11-27-15)19(24)21-18(20(25)26)12-4-2-1-3-5-12/h1-7,9,13,18H,8,10-11H2,(H,21,24)(H,25,26)/t13?,18-/m1/s1
• InChIKey: SPAKBDPWIJTYLN-PQJIZZRHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[1-(2H-1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]formamido}-2-phenylacetic acid
• IUPAC Traditional name: (R)-{[1-(2H-1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]formamido}(phenyl)acetic acid

Database IDs

• PubChem SID: 164268295
• PubChem CID: 16404430

CALCULATED PROPERTIES

• Acid pKa: 3.3940585
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9581985
• LogD (pH = 7.4): -2.269356
• Log P: 1.1350569
• Molar Refractivity: 95.9464 cm^3
• Polarizability: 37.54763 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds