2-{[(tert-butoxy)carbonyl]amino}-3-(1,1-dioxo-1λ6-thian-4-yl)propanoic acid

• ChemBase ID: 813179
• Molecular Formular: C13H23NO6S
• Molecular Mass: 321.38982
• Monoisotopic Mass: 321.12460846
• SMILES: C(=O)(C(CC1CCS(=O)(=O)CC1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)C(NC(=O)OC(C)(C)C)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C13H23NO6S/c1-13(2,3)20-12(17)14-10(11(15)16)8-9-4-6-21(18,19)7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: WEZSJVSSKRTVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-(1,1-dioxo-1λ^6-thian-4-yl)propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-(1,1-dioxo-1λ^6-thian-4-yl)propanoic acid
• Synonyms: 2-TERT-BUTOXYCARBONYLAMINO-3-(1,1-DIOXO-HEXAHYDRO-THIOPYRAN-4-YL)-PROPIONIC ACID

Database IDs

• CAS Number: 494210-69-4

CALCULATED PROPERTIES

• Acid pKa: 3.6082454
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6635661
• LogD (pH = 7.4): -3.1163075
• Log P: 0.22383715
• Molar Refractivity: 75.9477 cm^3
• Polarizability: 30.704765 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%