(2S)-2-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-3-methylbutanoic acid

• ChemBase ID: 120271
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: N1(C(=O)c2c(C1=O)nccc2)[C@H](C(=O)O)C(C)C
• Canonical SMILES: CC([C@H](N1C(=O)c2c(C1=O)nccc2)C(=O)O)C
• InChI: InChI=1S/C12H12N2O4/c1-6(2)9(12(17)18)14-10(15)7-4-3-5-13-8(7)11(14)16/h3-6,9H,1-2H3,(H,17,18)/t9-/m0/s1
• InChIKey: IBGLKCGODHFKFR-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{5,7-dioxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{5,7-dioxopyrrolo[3,4-b]pyridin-6-yl}-3-methylbutanoic acid
• Synonyms: (S)-2-(5,7-dioxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-3-methylbutanoic acid

Database IDs

• PubChem SID: 162214624
• PubChem CID: 14430302

CALCULATED PROPERTIES

• Acid pKa: 2.9949155
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4481239
• LogD (pH = 7.4): -2.4557285
• Log P: 1.0195198
• Molar Refractivity: 61.2567 cm^3
• Polarizability: 23.095251 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true