2-amino-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 93060
• Molecular Formular: C10H10F3NO3
• Molecular Mass: 249.1865096
• Monoisotopic Mass: 249.06127785
• SMILES: Oc1ccc(c(c1)C(F)(F)F)CC(C(=O)O)N
• Canonical SMILES: OC(=O)C(Cc1ccc(cc1C(F)(F)F)O)N
• InChI: InChI=1S/C10H10F3NO3/c11-10(12,13)7-4-6(15)2-1-5(7)3-8(14)9(16)17/h1-2,4,8,15H,3,14H2,(H,16,17)
• InChIKey: YMUVYZRNMOVOGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 2-(Trifluoromethyl)-DL-tyrosine

Database IDs

• MDL Number: MFCD01320692
• PubChem SID: 162079758
• PubChem CID: 44717187

CALCULATED PROPERTIES

• Acid pKa: 1.6567
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6107736
• LogD (pH = 7.4): -0.62396735
• Log P: -0.6107689
• Molar Refractivity: 53.0709 cm^3
• Polarizability: 19.845238 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant