2-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)-3-phenylpropanoic acid

• ChemBase ID: 56178
• Molecular Formular: C17H17NO4
• Molecular Mass: 299.32118
• Monoisotopic Mass: 299.11575803
• SMILES: C1=CCC2C(C(=O)N(C2=O)C(C(=O)O)Cc2ccccc2)C1
• Canonical SMILES: OC(=O)C(N1C(=O)C2C(C1=O)CC=CC2)Cc1ccccc1
• InChI: InChI=1S/C17H17NO4/c19-15-12-8-4-5-9-13(12)16(20)18(15)14(17(21)22)10-11-6-2-1-3-7-11/h1-7,12-14H,8-10H2,(H,21,22)
• InChIKey: MVTWFXVAKOPKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-phenylpropanoic acid
• Synonyms: 2-(1,3-Dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD09735585
• PubChem SID: 162060941
• PubChem CID: 16788820

CALCULATED PROPERTIES

• Acid pKa: 3.8557184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43433836
• LogD (pH = 7.4): -1.1531647
• Log P: 2.0827408
• Molar Refractivity: 80.041 cm^3
• Polarizability: 30.705643 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false