N-[(2-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}ethoxy)methyl]-5-[(4S)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamide

• ChemBase ID: 162123
• Molecular Formular: C17H30N4O6S3
• Molecular Mass: 482.6383
• Monoisotopic Mass: 482.1327477
• SMILES: C12C(CS[C@H]1CCCCC(=O)NCOCCC(=O)NCCSS(=O)(=O)C)NC(=O)N2
• Canonical SMILES: O=C(NCOCCC(=O)NCCSS(=O)(=O)C)CCCC[C@@H]1SCC2C1NC(=O)N2
• InChI: InChI=1S/C17H30N4O6S3/c1-30(25,26)29-9-7-18-15(23)6-8-27-11-19-14(22)5-3-2-4-13-16-12(10-28-13)20-17(24)21-16/h12-13,16H,2-11H2,1H3,(H,18,23)(H,19,22)(H2,20,21,24)/t12?,13-,16?/m0/s1
• InChIKey: IRLKHRGMQWVAGB-UYJPIKCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}ethoxy)methyl]-5-[(4S)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamide
• IUPAC Traditional name: N-[(2-{[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}ethoxy)methyl]-5-[(4S)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamide
• Synonyms: Biotin-PEG3400-MTS-CAE; Biotinyl Poly(ethylene glycol)-3400-carboxyaminoethyl Methanethiosulfonate

Database IDs

• PubChem SID: 162256258
• PubChem CID: 71314010

CALCULATED PROPERTIES

• Acid pKa: 11.96649
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.5566834
• LogD (pH = 7.4): -1.5566936
• Log P: -1.5566832
• Molar Refractivity: 115.7798 cm^3
• Polarizability: 46.604767 Å^3
• Polar Surface Area: 142.7 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichlormethane; DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: 40-42°C

DETAILS

Toronto Research Chemicals - B396950

A thiol reactive polymer that may be used for solubilization of proteins in aqueous solution.