2-{2-[(tert-butoxy)carbonyl]-1,1-dioxo-1λ6,2-thiazolidin-3-yl}acetic acid

• ChemBase ID: 799672
• Molecular Formular: C10H17NO6S
• Molecular Mass: 279.31008
• Monoisotopic Mass: 279.07765827
• SMILES: C(C(=O)O)C1N(S(=O)(=O)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CC1CCS(=O)(=O)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO6S/c1-10(2,3)17-9(14)11-7(6-8(12)13)4-5-18(11,15)16/h7H,4-6H2,1-3H3,(H,12,13)
• InChIKey: ILNSXRIOPLGJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(tert-butoxy)carbonyl]-1,1-dioxo-1λ^6,2-thiazolidin-3-yl}acetic acid
• IUPAC Traditional name: [2-(tert-butoxycarbonyl)-1,1-dioxo-1λ^6,2-thiazolidin-3-yl]acetic acid
• Synonyms: N-BOC-ISOTHIAZOLIDIN-1,1-DIOXIDE-3-ACETIC ACID

Database IDs

• CAS Number: 881652-52-4

CALCULATED PROPERTIES

• Acid pKa: 3.8280437
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.509442
• LogD (pH = 7.4): -3.0836062
• Log P: 0.16567276
• Molar Refractivity: 61.4331 cm^3
• Polarizability: 25.25743 Å^3
• Polar Surface Area: 100.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%