(2S)-4-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid

• ChemBase ID: 120148
• Molecular Formular: C13H15NO3S
• Molecular Mass: 265.3281
• Monoisotopic Mass: 265.07726435
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@H](N1Cc2c(C1=O)cccc2)C(=O)O
• InChI: InChI=1S/C13H15NO3S/c1-18-7-6-11(13(16)17)14-8-9-4-2-3-5-10(9)12(14)15/h2-5,11H,6-8H2,1H3,(H,16,17)/t11-/m0/s1
• InChIKey: IQXRWPVUENIJCR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-(1-oxo-3H-isoindol-2-yl)butanoic acid
• Synonyms: (S)-4-(methylthio)-2-(1-oxoisoindolin-2-yl)butanoic acid

Database IDs

• PubChem SID: 162214501
• PubChem CID: 1852502

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.094421014
• LogD (pH = 7.4): -1.591533
• Log P: 1.7206415
• Molar Refractivity: 71.1516 cm^3
• Polarizability: 27.074917 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.6831827
• H Acceptors: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds