2-{[(benzyloxy)carbonyl]amino}-3,3,3-trifluoro-2-methylpropanoic acid

• ChemBase ID: 94673
• Molecular Formular: C12H12F3NO4
• Molecular Mass: 291.2231896
• Monoisotopic Mass: 291.07184253
• SMILES: OC(=O)C(C(F)(F)F)(NC(=O)OCc1ccccc1)C
• Canonical SMILES: O=C(NC(C(F)(F)F)(C(=O)O)C)OCc1ccccc1
• InChI: InChI=1S/C12H12F3NO4/c1-11(9(17)18,12(13,14)15)16-10(19)20-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,16,19)(H,17,18)
• InChIKey: RYJHDHKGSWTBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-3,3,3-trifluoro-2-methylpropanoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}-3,3,3-trifluoro-2-methylpropanoic acid
• Synonyms: alpha-(Trifluoromethyl)-DL-alanine, N-CBZ protected; Benzyl (2-carboxy-1,1,1-trifluoroprop-2-yl)carbamate; 2-{[(Benzyloxy)carbonyl]amino}-2-methyl-3,3,3-trifluoropropanoic acid; 2-Amino-2-methyl-3,3,3-trifluoropropanoic acid, N-CBZ protected 97%

Database IDs

• CAS Number: 139520-43-7
• MDL Number: MFCD07777230
• PubChem SID: 162081327
• PubChem CID: 11077149

CALCULATED PROPERTIES

• Acid pKa: 3.5645487
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6854089
• LogD (pH = 7.4): -0.74059916
• Log P: 2.6149538
• Molar Refractivity: 61.5921 cm^3
• Polarizability: 23.376568 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant