2-[(2-benzyl-3-oxo-2,3-dihydro-1H-isoindol-1-yl)formamido]acetic acid

• ChemBase ID: 263270
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: N1(C(=O)c2c(C1C(=O)NCC(=O)O)cccc2)Cc1ccccc1
• Canonical SMILES: OC(=O)CNC(=O)C1N(Cc2ccccc2)C(=O)c2c1cccc2
• InChI: InChI=1S/C18H16N2O4/c21-15(22)10-19-17(23)16-13-8-4-5-9-14(13)18(24)20(16)11-12-6-2-1-3-7-12/h1-9,16H,10-11H2,(H,19,23)(H,21,22)
• InChIKey: PGTLAEWYSFMXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-benzyl-3-oxo-2,3-dihydro-1H-isoindol-1-yl)formamido]acetic acid
• IUPAC Traditional name: [(2-benzyl-3-oxo-1H-isoindol-1-yl)formamido]acetic acid
• Synonyms: 2-[(2-benzyl-3-oxo-2,3-dihydro-1H-isoindol-1-yl)formamido]acetic acid

Database IDs

• MDL Number: MFCD13196024
• PubChem SID: 164319180
• PubChem CID: 45792284

CALCULATED PROPERTIES

• Acid pKa: 3.514415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6462193
• LogD (pH = 7.4): -2.0394359
• Log P: 1.3315951
• Molar Refractivity: 86.7304 cm^3
• Polarizability: 32.975887 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.02

Product Information

• Purity: 95%