2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)-3-(methylsulfanyl)propanoic acid

• ChemBase ID: 228355
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: N1(C(=O)C2C(C1=O)CCCC2)C(C(=O)O)CSC
• Canonical SMILES: CSCC(N1C(=O)C2C(C1=O)CCCC2)C(=O)O
• InChI: InChI=1S/C12H17NO4S/c1-18-6-9(12(16)17)13-10(14)7-4-2-3-5-8(7)11(13)15/h7-9H,2-6H2,1H3,(H,16,17)
• InChIKey: VUSVLCRDPBARIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-octahydro-1H-isoindol-2-yl)-3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-(1,3-dioxo-hexahydroisoindol-2-yl)-3-(methylsulfanyl)propanoic acid
• Synonyms: 2-(1,3-Dioxo-octahydro-isoindol-2-yl)-3-methylsulfanyl-propionic acid

Database IDs

• MDL Number: MFCD03653082
• PubChem SID: 164284265
• PubChem CID: 4992565

CALCULATED PROPERTIES

• Acid pKa: 3.791268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48673242
• LogD (pH = 7.4): -2.0424736
• Log P: 1.2238972
• Molar Refractivity: 66.6827 cm^3
• Polarizability: 26.330406 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.328

Product Information

• Purity: 95%