(2R)-2-{[(benzyloxy)carbonyl]amino}-3,3,3-trifluoropropanoic acid

• ChemBase ID: 802218
• Molecular Formular: C11H10F3NO4
• Molecular Mass: 277.1966096
• Monoisotopic Mass: 277.05619247
• SMILES: N([C@@H](C(F)(F)F)C(=O)O)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(F)(F)F)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C11H10F3NO4/c12-11(13,14)8(9(16)17)15-10(18)19-6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)/t8-/m1/s1
• InChIKey: JBNIYYRTJUAMKZ-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(benzyloxy)carbonyl]amino}-3,3,3-trifluoropropanoic acid
• IUPAC Traditional name: (2R)-2-{[(benzyloxy)carbonyl]amino}-3,3,3-trifluoropropanoic acid
• Synonyms: N-[(BENZYLOXY)CARBONYL]-3,3,3-TRIFLUOROALANINE

Database IDs

• CAS Number: 10068-52-7

CALCULATED PROPERTIES

• Acid pKa: 3.268231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.019005762
• LogD (pH = 7.4): -1.1233815
• Log P: 2.1821878
• Molar Refractivity: 56.8788 cm^3
• Polarizability: 21.591564 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%