5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(1-methanesulfonyl-4,7,10-trioxa-1-thiadodecan-12-yl)pentanamide

• ChemBase ID: 162107
• Molecular Formular: C19H35N3O7S3
• Molecular Mass: 513.6921
• Monoisotopic Mass: 513.16371348
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCOCCOCCOCCSS(=O)(=O)C
• Canonical SMILES: O=C(NCCOCCOCCOCCSS(=O)(=O)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C19H35N3O7S3/c1-32(25,26)31-13-12-29-11-10-28-9-8-27-7-6-20-17(23)5-3-2-4-16-18-15(14-30-16)21-19(24)22-18/h15-16,18H,2-14H2,1H3,(H,20,23)(H2,21,22,24)/t15-,16-,18-/m0/s1
• InChIKey: TUEAAZJTOPXKFH-BQFCYCMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(1-methanesulfonyl-4,7,10-trioxa-1-thiadodecan-12-yl)pentanamide
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(1-methanesulfonyl-4,7,10-trioxa-1-thiadodecan-12-yl)pentanamide
• Synonyms: MTS-PEG-4-Biotin; 1-Biotinylamino-3,6,9-trioxaundecane-11-yl-methanethiosulfonate

Database IDs

• PubChem SID: 162256242
• PubChem CID: 71313999

CALCULATED PROPERTIES

• Acid pKa: 13.490736
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.8924653
• LogD (pH = 7.4): -0.89246494
• Log P: -0.8924646
• Molar Refractivity: 125.5544 cm^3
• Polarizability: 50.443134 Å^3
• Polar Surface Area: 132.06 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 92-96°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B395075

A membrane impermeable sulfhydryl active Biotinylation reagent.