methyl 2-amino-3-[4-hydroxy-2-(trifluoromethyl)phenyl]propanoate

• ChemBase ID: 97450
• Molecular Formular: C11H12F3NO3
• Molecular Mass: 263.2130896
• Monoisotopic Mass: 263.07692791
• SMILES: NC(C(=O)OC)Cc1c(cc(cc1)O)C(F)(F)F
• Canonical SMILES: COC(=O)C(Cc1ccc(cc1C(F)(F)F)O)N
• InChI: InChI=1S/C11H12F3NO3/c1-18-10(17)9(15)4-6-2-3-7(16)5-8(6)11(12,13)14/h2-3,5,9,16H,4,15H2,1H3
• InChIKey: HDACRITYBVVSQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09258998
• PubChem SID: 162084057
• PubChem CID: 44717513

CALCULATED PROPERTIES

• Molar Refractivity: 57.84 cm^3
• Polarizability: 21.859554 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.068372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37313718
• LogD (pH = 7.4): 1.665039
• Log P: 1.7977923

PROPERTIES

Safety Information

• Storage Warning: Irritant