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

• ChemBase ID: 812208
• Molecular Formular: C13H23NO6S
• Molecular Mass: 321.38982
• Monoisotopic Mass: 321.12460846
• SMILES: C(=O)(CC(C1CCS(=O)(=O)CC1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)CC(C1CCS(=O)(=O)CC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO6S/c1-13(2,3)20-12(17)14-10(8-11(15)16)9-4-6-21(18,19)7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: DNJMPHBNQQXINH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(1,1-dioxo-1λ^6-thian-4-yl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(1,1-dioxo-1λ^6-thian-4-yl)propanoic acid
• Synonyms: 3-[(TERT-BUTOXYCARBONYL)AMINO]-3-(1,1-DIOXIDOTETRAHYDRO-2H-THIOPYRAN-4-YL)PROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.0625534
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5074799
• LogD (pH = 7.4): -3.1800537
• Log P: -0.057954263
• Molar Refractivity: 75.894 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%