chempirical

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

C15H18F3NO4CAS 142995-31-1333.31 g/mol

Open in Covalent MOL file
OONHFFFOHO
Alkyl halideCarboxylic acid

Properties

Molecular formula
C15H18F3NO4
Molar mass
333.31 g/mol
Exact mass
333.1188 Da
logP
3.43Crippen estimate
Polar surface area
79.1 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
142995-31-1
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIKey
SHMWDGGGZHFFRC-NSHDSACASA-N
InChI
InChI=1S/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-5-4-6-10(7-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)/t11-/m0/s1

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

Names and synonyms

2 names
  • L-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-3-(trifluoromethyl)-
  • (S)-2-(tert-Butoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid

Work with N-[(1,1-Dimethylethoxy)carbonyl]-3-(trifluoromethyl)-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-phenylalanine114873-01-775 % similar N-[(1,1-Dimethylethoxy)carbonyl]-3-fluoro-D-phenylalanine114873-11-975 % similar 3-Chloro-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine114873-03-972 % similar 3-Bromo-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine261360-77-471 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-971 % similar 3-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine131980-30-868 % similar 3-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine205445-56-368 % similar 3,4-Dichloro-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine114873-13-166 % similar

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

Same formula

N-[(1,1-Dimethylethoxy)carbonyl]-4-(trifluoromethyl)-L-phenylalanine114873-07-3 Boc-L-2-trifluoromethylphe167993-21-7 N-[(1,1-Dimethylethoxy)carbonyl]-3-(trifluoromethyl)-D-phenylalanine82317-82-6

Elsewhere

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