(2S)-2-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}-4-methylpentanoic acid

• ChemBase ID: 59978
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N1(C(=O)c2c(C1=O)ccnc2)[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@H](N1C(=O)c2c(C1=O)cncc2)C(=O)O)C
• InChI: InChI=1S/C13H14N2O4/c1-7(2)5-10(13(18)19)15-11(16)8-3-4-14-6-9(8)12(15)17/h3-4,6-7,10H,5H2,1-2H3,(H,18,19)/t10-/m0/s1
• InChIKey: ILFJDGIIVXIPLQ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{1,3-dioxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-2-yl}-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-{1,3-dioxopyrrolo[3,4-c]pyridin-2-yl}-4-methylpentanoic acid
• Synonyms: (S)-2-(1,3-dioxo-1H-pyrrolo[3,4-c]pyridin-2(3H)-yl)-4-methylpentanoic acid; (2S)-2-(1,3-Dioxo-1,3-dihydro-2H-pyrrolo[3,4-c]-pyridin-2-yl)-4-methylpentanoic acid

Database IDs

• MDL Number: MFCD11108891
• PubChem SID: 162064741
• PubChem CID: 28284196

CALCULATED PROPERTIES

• Acid pKa: 3.121681
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4067357
• LogD (pH = 7.4): -2.4666233
• Log P: 0.74091876
• Molar Refractivity: 66.3067 cm^3
• Polarizability: 24.911016 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false