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

• ChemBase ID: 120267
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: N1(C(=O)c2c(C1=O)nccn2)[C@H](C(=O)O)C(C)C
• Canonical SMILES: CC([C@H](N1C(=O)c2c(C1=O)nccn2)C(=O)O)C
• InChI: InChI=1S/C11H11N3O4/c1-5(2)8(11(17)18)14-9(15)6-7(10(14)16)13-4-3-12-6/h3-5,8H,1-2H3,(H,17,18)/t8-/m0/s1
• InChIKey: QNQXGNSYZLEHQC-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214620
• PubChem CID: 14582906

CALCULATED PROPERTIES

• Acid pKa: 2.7505648
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4958317
• LogD (pH = 7.4): -3.3100226
• Log P: 0.18769768
• Molar Refractivity: 58.7278 cm^3
• Polarizability: 22.282745 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true