3-{[(tert-butoxy)carbonyl]amino}-3-(6-chloropyridin-3-yl)propanoic acid

• ChemBase ID: 70756
• Molecular Formular: C13H17ClN2O4
• Molecular Mass: 300.73808
• Monoisotopic Mass: 300.08768471
• SMILES: C(=O)(CC(c1cnc(cc1)Cl)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)CC(c1ccc(nc1)Cl)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H17ClN2O4/c1-13(2,3)20-12(19)16-9(6-11(17)18)8-4-5-10(14)15-7-8/h4-5,7,9H,6H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: QFRYTJQRHVKTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(6-chloropyridin-3-yl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(6-chloropyridin-3-yl)propanoic acid
• Synonyms: 3-((tert-Butoxycarbonyl)amino)-3-(6-chloropyridin-3-yl)propanoic acid

Database IDs

• CAS Number: 252989-87-0
• MDL Number: MFCD03412517
• PubChem SID: 162036469
• PubChem CID: 10494486

CALCULATED PROPERTIES

• Acid pKa: 3.918913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3841102
• LogD (pH = 7.4): -1.2317438
• Log P: 1.9724241
• Molar Refractivity: 73.5678 cm^3
• Polarizability: 28.626438 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+%