1-({benzyl[(tert-butoxy)carbonyl]amino}sulfonyl)piperidine-3-carboxylic acid

• ChemBase ID: 44503
• Molecular Formular: C18H26N2O6S
• Molecular Mass: 398.47384
• Monoisotopic Mass: 398.15115756
• SMILES: S(=O)(=O)(N(C(=O)OC(C)(C)C)Cc1ccccc1)N1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)S(=O)(=O)N(C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H26N2O6S/c1-18(2,3)26-17(23)20(12-14-8-5-4-6-9-14)27(24,25)19-11-7-10-15(13-19)16(21)22/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,21,22)
• InChIKey: CDHXXUPJFDHWMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({benzyl[(tert-butoxy)carbonyl]amino}sulfonyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[benzyl(tert-butoxycarbonyl)aminosulfonyl]piperidine-3-carboxylic acid
• Synonyms: 1-{[Benzyl(tert-butoxycarbonyl)amino]sulfonyl}-3-piperidinecarboxylic acid

Database IDs

• CAS Number: 1017782-65-8
• MDL Number: MFCD09972238
• PubChem SID: 162049266
• PubChem CID: 43811207

CALCULATED PROPERTIES

• Acid pKa: 3.590375
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.39043283
• LogD (pH = 7.4): -1.0512997
• Log P: 2.2950747
• Molar Refractivity: 99.3673 cm^3
• Polarizability: 39.896988 Å^3
• Polar Surface Area: 104.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%