(2S)-3-[4-(acetyloxy)phenyl]-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid

• ChemBase ID: 280395
• Molecular Formular: C19H15NO6
• Molecular Mass: 353.3255
• Monoisotopic Mass: 353.08993721
• SMILES: N1(C(=O)c2c(C1=O)cccc2)[C@H](C(=O)O)Cc1ccc(OC(=O)C)cc1
• Canonical SMILES: OC(=O)[C@@H](N1C(=O)c2c(C1=O)cccc2)Cc1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C19H15NO6/c1-11(21)26-13-8-6-12(7-9-13)10-16(19(24)25)20-17(22)14-4-2-3-5-15(14)18(20)23/h2-9,16H,10H2,1H3,(H,24,25)/t16-/m0/s1
• InChIKey: HUCSXSUSZNLBDK-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-[4-(acetyloxy)phenyl]-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
• IUPAC Traditional name: (2S)-3-[4-(acetyloxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
• Synonyms: (2S)-3-[4-(acetyloxy)phenyl]-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD09863487
• PubChem SID: 180665926
• PubChem CID: 2396344

CALCULATED PROPERTIES

• Acid pKa: 3.0129788
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22329901
• LogD (pH = 7.4): -1.245597
• Log P: 2.227434
• Molar Refractivity: 90.5414 cm^3
• Polarizability: 34.275288 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.957

Product Information

• Purity: 95%