(2S)-2-amino-4-[4-(trifluoromethoxy)phenyl]butanoic acid

• ChemBase ID: 809550
• Molecular Formular: C11H12F3NO3
• Molecular Mass: 263.2130896
• Monoisotopic Mass: 263.07692791
• SMILES: C(=O)([C@H](CCc1ccc(cc1)OC(F)(F)F)N)O
• Canonical SMILES: N[C@H](C(=O)O)CCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H12F3NO3/c12-11(13,14)18-8-4-1-7(2-5-8)3-6-9(15)10(16)17/h1-2,4-5,9H,3,6,15H2,(H,16,17)/t9-/m0/s1
• InChIKey: QIVLRGSCOXBFIB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-[4-(trifluoromethoxy)phenyl]butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-[4-(trifluoromethoxy)phenyl]butanoic acid
• Synonyms: (S)-2-AMINO-4-(4-TRIFLUOROMETHOXY-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.8817393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6907559
• LogD (pH = 7.4): 0.68775445
• Log P: 0.69072986
• Molar Refractivity: 52.7876 cm^3
• Polarizability: 21.71633 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%