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

• ChemBase ID: 283185
• Molecular Formular: C13H12N2O5
• Molecular Mass: 276.24478
• Monoisotopic Mass: 276.07462149
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C(C(=O)O)CCC(=O)N
• Canonical SMILES: NC(=O)CCC(N1C(=O)c2c(C1=O)cccc2)C(=O)O
• InChI: InChI=1S/C13H12N2O5/c14-10(16)6-5-9(13(19)20)15-11(17)7-3-1-2-4-8(7)12(15)18/h1-4,9H,5-6H2,(H2,14,16)(H,19,20)
• InChIKey: JMKLVQRQCLMCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-carbamoyl-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
• IUPAC Traditional name: 4-carbamoyl-2-(1,3-dioxoisoindol-2-yl)butanoic acid
• Synonyms: 4-carbamoyl-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid

Database IDs

• MDL Number: MFCD00422111
• PubChem SID: 180668716
• PubChem CID: 98204

CALCULATED PROPERTIES

• Acid pKa: 3.1582832
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5126529
• LogD (pH = 7.4): -3.6487474
• Log P: -0.19624667
• Molar Refractivity: 67.4026 cm^3
• Polarizability: 25.236622 Å^3
• Polar Surface Area: 117.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): -0.618

Product Information

• Purity: 95%