(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanedioic acid

• ChemBase ID: 220500
• Molecular Formular: C13H13NO5
• Molecular Mass: 263.24602
• Monoisotopic Mass: 263.07937252
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)O)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@H](N1Cc2c(C1=O)cccc2)C(=O)O
• InChI: InChI=1S/C13H13NO5/c15-11(16)6-5-10(13(18)19)14-7-8-3-1-2-4-9(8)12(14)17/h1-4,10H,5-7H2,(H,15,16)(H,18,19)/t10-/m0/s1
• InChIKey: RVTDLRPXGAMZGP-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanedioic acid
• IUPAC Traditional name: (2S)-2-(1-oxo-3H-isoindol-2-yl)pentanedioic acid

Database IDs

• PubChem SID: 164276410
• PubChem CID: 14009632

CALCULATED PROPERTIES

• Acid pKa: 3.2666235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9289076
• LogD (pH = 7.4): -5.8604565
• Log P: 0.71606237
• Molar Refractivity: 64.8533 cm^3
• Polarizability: 24.636312 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds