3-{1-[(benzyloxy)carbonyl]piperidin-3-yl}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 811772
• Molecular Formular: C21H30N2O6
• Molecular Mass: 406.4727
• Monoisotopic Mass: 406.21038669
• SMILES: C1CCN(CC1CC(C(=O)O)NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C21H30N2O6/c1-21(2,3)29-19(26)22-17(18(24)25)12-16-10-7-11-23(13-16)20(27)28-14-15-8-5-4-6-9-15/h4-6,8-9,16-17H,7,10-14H2,1-3H3,(H,22,26)(H,24,25)
• InChIKey: JSUMCZPIGZHSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(benzyloxy)carbonyl]piperidin-3-yl}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 3-{1-[(benzyloxy)carbonyl]piperidin-3-yl}-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: 3-(1-TERT-BUTOXYCARBONYLAMINO-2-CARBOXY-ETHYL)-PIPERIDINE-1-CARBOXYLIC ACID BENZYL ESTER

Database IDs

• CAS Number: 886362-36-3

CALCULATED PROPERTIES

• Acid pKa: 3.8483856
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4037333
• LogD (pH = 7.4): -0.1802797
• Log P: 3.0592122
• Molar Refractivity: 105.9992 cm^3
• Polarizability: 41.598495 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%