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

• ChemBase ID: 51921
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: C(=O)(NC(C(=O)O)Cc1ncccc1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)Cc1ccccn1
• InChI: InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)8-9-6-4-5-7-14-9/h4-7,10H,8H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: KMODKKCXWFNEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-(pyridin-2-yl)propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-(pyridin-2-yl)propanoic acid
• Synonyms: 2-{[(tert-Butoxy)carbonyl]amino}-3-(pyridin-2-yl)-propanoic acid; 2-{[(tert-butoxy)carbonyl]amino}-3-(pyridin-2-yl)propanoic acid

Database IDs

• CAS Number: 71239-85-5; 119434-71-8
• MDL Number: MFCD02094442
• PubChem SID: 162056684
• PubChem CID: 4546342

CALCULATED PROPERTIES

• Acid pKa: 3.5780618
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44062984
• LogD (pH = 7.4): -1.9158269
• Log P: 0.33293468
• Molar Refractivity: 67.2546 cm^3
• Polarizability: 26.635382 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%