2-{[(2S)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidin-2-yl]formamido}acetic acid

• ChemBase ID: 217215
• Molecular Formular: C15H14N2O6
• Molecular Mass: 318.28146
• Monoisotopic Mass: 318.08518618
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCC(=O)O)CCC1=O
• Canonical SMILES: OC(=O)CNC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C15H14N2O6/c18-11-6-5-10(13(21)16-7-12(19)20)17(11)14-8-3-1-2-4-9(8)15(22)23-14/h1-4,10,14H,5-7H2,(H,16,21)(H,19,20)/t10-,14?/m0/s1
• InChIKey: KOMGSELVNUOCFF-XLLULAGJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273125
• PubChem CID: 16407314

CALCULATED PROPERTIES

• Acid pKa: 3.1400158
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4224052
• LogD (pH = 7.4): -3.544385
• Log P: -0.08897367
• Molar Refractivity: 75.1945 cm^3
• Polarizability: 29.295965 Å^3
• Polar Surface Area: 113.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds