methyl (2R)-4-(methylsulfanyl)-2-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)acetamido]butanoate

• ChemBase ID: 221813
• Molecular Formular: C16H20N2O4S
• Molecular Mass: 336.406
• Monoisotopic Mass: 336.11437813
• SMILES: N1(C(=O)c2c(C1)cccc2)CC(=O)N[C@@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@H](C(=O)OC)NC(=O)CN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C16H20N2O4S/c1-22-16(21)13(7-8-23-2)17-14(19)10-18-9-11-5-3-4-6-12(11)15(18)20/h3-6,13H,7-10H2,1-2H3,(H,17,19)/t13-/m1/s1
• InChIKey: UVZNGHDHRFHNER-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-4-(methylsulfanyl)-2-[2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)acetamido]butanoate
• IUPAC Traditional name: methyl (2R)-4-(methylsulfanyl)-2-[2-(1-oxo-3H-isoindol-2-yl)acetamido]butanoate

Database IDs

• PubChem SID: 164277723
• PubChem CID: 29148337

CALCULATED PROPERTIES

• Acid pKa: 12.027237
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76125216
• LogD (pH = 7.4): 0.7612432
• Log P: 0.7612523
• Molar Refractivity: 88.7242 cm^3
• Polarizability: 34.084305 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds