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

• ChemBase ID: 120236
• Molecular Formular: C12H13N3O4
• Molecular Mass: 263.24932
• Monoisotopic Mass: 263.09060591
• SMILES: N1(C(=O)c2c(C1=O)nccn2)[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)c2c(C1=O)nccn2)C(=O)O)C
• InChI: InChI=1S/C12H13N3O4/c1-6(2)5-7(12(18)19)15-10(16)8-9(11(15)17)14-4-3-13-8/h3-4,6-7H,5H2,1-2H3,(H,18,19)/t7-/m0/s1
• InChIKey: IFDOROCVHPBJQP-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214589
• PubChem CID: 14582908

CALCULATED PROPERTIES

• Acid pKa: 2.8724873
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.022944
• LogD (pH = 7.4): -2.933597
• Log P: 0.5543126
• Molar Refractivity: 63.4058 cm^3
• Polarizability: 24.096476 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true