4-{[(tert-butoxy)carbonyl]amino}-1,1-dioxo-1$l^{6}-thiane-4-carboxylic acid

• ChemBase ID: 78165
• Molecular Formular: C11H19NO6S
• Molecular Mass: 293.33666
• Monoisotopic Mass: 293.09330833
• SMILES: S1(=O)(=O)CCC(NC(=O)OC(C)(C)C)(CC1)C(=O)O
• Canonical SMILES: O=C(NC1(CCS(=O)(=O)CC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO6S/c1-10(2,3)18-9(15)12-11(8(13)14)4-6-19(16,17)7-5-11/h4-7H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: NECDODYCDAMCKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}-1,1-dioxo-1$l^{6}-thiane-4-carboxylic acid; 4-{[(tert-butoxy)carbonyl]amino}-1,1-dioxo-1λ^6-thiane-4-carboxylic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]-1,1-dioxo-1$l^{6}-thiane-4-carboxylic acid; 4-[(tert-butoxycarbonyl)amino]-1,1-dioxo-1λ^6-thiane-4-carboxylic acid
• Synonyms: 4-[(tert-Butoxycarbonyl)amino]tetrahydro-2H-thiopyran-4-carboxylic acid 1,1-dioxide; 4-Amino-1,1-dioxidotetrahydro-2H-thiopyran-4-carboxylic acid, N-BOC protected 95%; 4-[(TERT-BUTOXYCARBONYL)AMINO]TETRAHYDRO-2H-THIOPYRAN-4-CARBOXYLIC ACID 1,1-DIOXIDE

Database IDs

• CAS Number: 369402-94-8
• PubChem SID: 162104401
• PubChem CID: 1268220

CALCULATED PROPERTIES

• Acid pKa: 3.409327
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6658401
• LogD (pH = 7.4): -3.9877274
• Log P: -0.58718765
• Molar Refractivity: 66.7462 cm^3
• Polarizability: 27.070002 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%