3-{[(tert-butoxy)carbonyl]amino}-3-(oxan-4-yl)propanoic acid

• ChemBase ID: 812204
• Molecular Formular: C13H23NO5
• Molecular Mass: 273.32542
• Monoisotopic Mass: 273.15762284
• SMILES: C(=O)(CC(C1CCOCC1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC(C1CCOCC1)CC(=O)O
• InChI: InChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-10(8-11(15)16)9-4-6-18-7-5-9/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: AUWJFVZVUBWQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(oxan-4-yl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(oxan-4-yl)propanoic acid
• Synonyms: 3-TERT-BUTOXYCARBONYLAMINO-3-(TETRAHYDRO-PYRAN-4-YL)-PROPIONIC ACID; 2-N-BOC-AMINO-3-(4-TETRAHYDROPYRANYL)PROPIONIC ACID

Database IDs

• CAS Number: 182287-51-0; 887588-90-1

CALCULATED PROPERTIES

• Acid pKa: 4.4820833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0068127746
• LogD (pH = 7.4): -1.7602243
• Log P: 1.0631884
• Molar Refractivity: 68.5395 cm^3
• Polarizability: 27.148909 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%