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

• ChemBase ID: 51857
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: C(=O)(NC(C(=O)O)Cc1ccncc1)OC(C)(C)C
• Canonical SMILES: OC(=O)C(Cc1ccncc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-10(11(16)17)8-9-4-6-14-7-5-9/h4-7,10H,8H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: FNYWDMKESUACOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-(pyridin-4-yl)propanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-(pyridin-4-yl)propanoic acid
• Synonyms: 2-{[(tert-butoxy)carbonyl]amino}-3-(pyridin-4-yl)propanoic acid; 2-{[(tert-Butoxy)carbonyl]amino}-3-(pyridin-4-yl)-propanoic acid

Database IDs

• CAS Number: 33814-94-7
• MDL Number: MFCD06656857
• PubChem SID: 162056620
• PubChem CID: 3294373

CALCULATED PROPERTIES

• Acid pKa: 3.6310275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2228821
• LogD (pH = 7.4): -1.7773776
• Log P: 0.3216477
• Molar Refractivity: 67.8324 cm^3
• Polarizability: 26.63473 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%