2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)propanoic acid

• ChemBase ID: 231812
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: N1(C(=O)C2C(C1=O)CCCC2)C(C(=O)O)C
• Canonical SMILES: CC(N1C(=O)C2C(C1=O)CCCC2)C(=O)O
• InChI: InChI=1S/C11H15NO4/c1-6(11(15)16)12-9(13)7-4-2-3-5-8(7)10(12)14/h6-8H,2-5H2,1H3,(H,15,16)
• InChIKey: GNMJZTJCEDYPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)propanoic acid
• IUPAC Traditional name: 2-(1,3-dioxo-hexahydroisoindol-2-yl)propanoic acid
• Synonyms: 2-(1,3-Dioxo-octahydro-isoindol-2-yl)-propionic acid

Database IDs

• MDL Number: MFCD01951065
• PubChem SID: 164287722
• PubChem CID: 3137923

CALCULATED PROPERTIES

• Acid pKa: 3.7751195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9378933
• LogD (pH = 7.4): -2.485296
• Log P: 0.78833604
• Molar Refractivity: 54.3054 cm^3
• Polarizability: 21.444416 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.048

Product Information

• Purity: 95%