(2S)-4-carbamoyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid

• ChemBase ID: 120192
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)O)CCC(=O)N
• Canonical SMILES: NC(=O)CC[C@H](N1Cc2c(C1=O)cccc2)C(=O)O
• InChI: InChI=1S/C13H14N2O4/c14-11(16)6-5-10(13(18)19)15-7-8-3-1-2-4-9(8)12(15)17/h1-4,10H,5-7H2,(H2,14,16)(H,18,19)/t10-/m0/s1
• InChIKey: LYCUQZXAWJARBK-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-(1-oxo-3H-isoindol-2-yl)butanoic acid
• Synonyms: (S)-5-amino-5-oxo-2-(1-oxoisoindolin-2-yl)pentanoic acid

Database IDs

• PubChem SID: 162214545
• PubChem CID: 14009633

CALCULATED PROPERTIES

• Acid pKa: 3.5246558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0588636
• LogD (pH = 7.4): -3.4587626
• Log P: -0.09088022
• Molar Refractivity: 66.6755 cm^3
• Polarizability: 25.28958 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds