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

• ChemBase ID: 120235
• Molecular Formular: C15H11N3O4
• Molecular Mass: 297.26554
• Monoisotopic Mass: 297.07495585
• SMILES: N1(C(=O)c2c(C1=O)nccn2)[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@@H](N1C(=O)c2c(C1=O)nccn2)Cc1ccccc1
• InChI: InChI=1S/C15H11N3O4/c19-13-11-12(17-7-6-16-11)14(20)18(13)10(15(21)22)8-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,21,22)/t10-/m0/s1
• InChIKey: GAYVOBFJOVTTDR-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214588
• PubChem CID: 14582910

CALCULATED PROPERTIES

• Acid pKa: 2.9249837
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5739049
• LogD (pH = 7.4): -2.5263186
• Log P: 0.95652884
• Molar Refractivity: 74.3512 cm^3
• Polarizability: 28.0959 Å^3
• Polar Surface Area: 100.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true