(2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid

• ChemBase ID: 119996
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@@H](N1Cc2c(C1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C17H15NO3/c19-16-14-9-5-4-8-13(14)11-18(16)15(17(20)21)10-12-6-2-1-3-7-12/h1-9,15H,10-11H2,(H,20,21)/t15-/m0/s1
• InChIKey: FZEBPJBRDFXKIH-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(1-oxo-3H-isoindol-2-yl)-3-phenylpropanoic acid
• Synonyms: (S)-2-(1-oxoisoindolin-2-yl)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 162108220
• PubChem CID: 5309580

CALCULATED PROPERTIES

• Acid pKa: 3.7319431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9575907
• LogD (pH = 7.4): -0.56678295
• Log P: 2.7255394
• Molar Refractivity: 78.6819 cm^3
• Polarizability: 29.898537 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds