(2S)-3-{1-[(benzyloxy)carbonyl]piperidin-4-yl}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 813637
• Molecular Formular: C21H30N2O6
• Molecular Mass: 406.4727
• Monoisotopic Mass: 406.21038669
• SMILES: N([C@@H](CC1CCN(CC1)C(=O)OCc1ccccc1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C21H30N2O6/c1-21(2,3)29-19(26)22-17(18(24)25)13-15-9-11-23(12-10-15)20(27)28-14-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,22,26)(H,24,25)/t17-/m0/s1
• InChIKey: OSWNGAXIPREVLH-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{1-[(benzyloxy)carbonyl]piperidin-4-yl}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-{1-[(benzyloxy)carbonyl]piperidin-4-yl}-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: 3-[1-[(BENZYLOXY)CARBONYL]PIPERIDIN-4-YL]-N-(TERT-BUTOXYCARBONYL)ALANINE

Database IDs

• CAS Number: 195877-90-8

CALCULATED PROPERTIES

• Acid pKa: 3.7817235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2614089
• LogD (pH = 7.4): -0.28942212
• Log P: 2.9812586
• Molar Refractivity: 106.0762 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%