chempirical

N-[(1,1-Dimethylethoxy)carbonyl]-3,5-difluoro-L-phenylalanine

C14H17F2NO4CAS 205445-52-9301.29 g/mol

Open in Covalent MOL file
OONHFFOHO
Aryl halideCarboxylic acid

Properties

Molecular formula
C14H17F2NO4
Molar mass
301.29 g/mol
Exact mass
301.1126 Da
logP
2.69Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
205445-52-9
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1cc(F)cc(F)c1)C(=O)O
InChIKey
CZBNUDVCRKSYDG-NSHDSACASA-N
InChI
InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-11(12(18)19)6-8-4-9(15)7-10(16)5-8/h4-5,7,11H,6H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-3,5-difluoro-
  • (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(3,5-difluorophenyl)propanoic acid
  • N-(tert-Butoxycarbonyl)-3,5-difluoro-L-phenylalanine
  • N-Boc-L-3,5-difluorophenylalanine
  • (S)-N-Boc-3,5-difluorophenylalanine
  • (2S)-2-[(tert-Butoxycarbonyl)amino]-3-(3,5-difluorophenyl)propionic acid
  • 2-(S)-[(tert-Butoxycarbonyl)amino]-3-(3,5-difluorophenyl)propionic acid
  • (S)-2-[(tert-Butoxycarbonyl)amino]-3-(3,5-difluorophenyl)propanoic acid

Work with N-[(1,1-Dimethylethoxy)carbonyl]-3,5-difluoro-L-phenylalanine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-[(1,1-Dimethylethoxy)carbonyl]-3-fluoro-L-phenylalanine114873-01-781 % similar N-[(1,1-Dimethylethoxy)carbonyl]-3-fluoro-D-phenylalanine114873-11-981 % similar (2R)-2-(tert-Butoxycarbonylamino)-3-(4-fluorophenyl)propanoic acid57292-45-279 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-969 % similar Boc-L-tyrosine3978-80-167 % similar N-[(1,1-Dimethylethoxy)carbonyl]-4-methyl-D-phenylalanine80102-27-866 % similar N-[(1,1-Dimethylethoxy)carbonyl]-4-(trifluoromethyl)-L-phenylalanine114873-07-365 % similar 4-Amino-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine164332-89-265 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

N-[(1,1-Dimethylethoxy)carbonyl]-3,4-difluoro-D-phenylalanine205445-51-8

Elsewhere

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