2-{[(tert-butoxy)carbonyl]amino}-2-(2,4-difluorophenyl)acetic acid

• ChemBase ID: 796215
• Molecular Formular: C13H15F2NO4
• Molecular Mass: 287.2593064
• Monoisotopic Mass: 287.09691441
• SMILES: C(C(=O)O)(c1c(cc(cc1)F)F)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccc(cc1F)F)C(=O)O
• InChI: InChI=1S/C13H15F2NO4/c1-13(2,3)20-12(19)16-10(11(17)18)8-5-4-7(14)6-9(8)15/h4-6,10H,1-3H3,(H,16,19)(H,17,18)
• InChIKey: CVINMJDGSGBHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-2-(2,4-difluorophenyl)acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)amino](2,4-difluorophenyl)acetic acid
• Synonyms: Benzeneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-2,4-difluoro-

Database IDs

• CAS Number: 1025496-16-5

CALCULATED PROPERTIES

• Acid pKa: 3.411905
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49026954
• LogD (pH = 7.4): -0.83342963
• Log P: 2.5664551
• Molar Refractivity: 65.6671 cm^3
• Polarizability: 25.218784 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%