methyl 2-{[(tert-butoxy)carbonyl]amino}-2-(1,1-dioxo-1λ6-thian-4-yl)acetate

• ChemBase ID: 812184
• Molecular Formular: C13H23NO6S
• Molecular Mass: 321.38982
• Monoisotopic Mass: 321.12460846
• SMILES: O(C(=O)C(C1CCS(=O)(=O)CC1)NC(=O)OC(C)(C)C)C
• Canonical SMILES: COC(=O)C(C1CCS(=O)(=O)CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO6S/c1-13(2,3)20-12(16)14-10(11(15)19-4)9-5-7-21(17,18)8-6-9/h9-10H,5-8H2,1-4H3,(H,14,16)
• InChIKey: AMGAHYUHOCOXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(tert-butoxy)carbonyl]amino}-2-(1,1-dioxo-1λ^6-thian-4-yl)acetate
• IUPAC Traditional name: methyl 2-[(tert-butoxycarbonyl)amino]-2-(1,1-dioxo-1λ^6-thian-4-yl)acetate
• Synonyms: METHYL [(TERT-BUTOXYCARBONYL)AMINO](1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL)ACETATE

Database IDs

• CAS Number: 1219371-51-3

CALCULATED PROPERTIES

• Acid pKa: 13.009142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0031162633
• LogD (pH = 7.4): 0.003115329
• Log P: 0.0031162754
• Molar Refractivity: 76.0388 cm^3
• Polarizability: 30.941828 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%