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Home> Encyclopedia > Hot Product Listed S   > (s)-4-(trifluoromethyl)phenylalanine t-butyl ester
1241681-43-5 structure

(s)-4-(trifluoromethyl)phenylalanine t-butyl ester

Iupac Name:tert-butyl (2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CAS No.:1241681-43-5
Molecular Weight:289.298
Molecular Formula:C14H18F3NO2 (isomer)
Names and Identifiers
Synonyms

(s)-4-(trifluoromethyl)phenylalanine t-butyl ester (s)-4-(trifluoromethyl)phenylalanine tert-butyl ester DTXSID60660528 KB-05462 PUBCHEM5648 SCHEMBL10564272 tert-butyl (2s)-2-amino-3-[4-(trifluoromethyl)phenyl]propanoate tert-butyl 4-(trifluoromethyl)-l-phenylalaninate ZINC71241876

Inchi
InChI=1S/C14H18F3NO2/c1-13(2,3)20-12(19)11(18)8-9-4-6-10(7-5-9)14(15,16)17/h4-7,11H,8,18H2,1-3H3/t11-/m0/s1
InChkey
JZZQKEMVKKJESH-NSHDSACASA-N
Canonical Smiles
CC(C)(C)OC(=O)C(CC1=CC=C(C=C1)C(F)(F)F)N
Computational chemical data
  • Molecular Weight:289.298g/mol
  • Molecular Formula:C14H18F3NO2
  • Compound Is Canonicalized:True
  • Exact Mass:289.129
  • Monoisotopic Mass:289.129
  • Complexity:328
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:52.3A^2
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceByMYAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwAQAAAADGzBmBQyCIBABACI AiDSCAACAAAgAAAIiIGAAIgKIDKAkRGDIAAkkAAIiAeYyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAA AA==
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