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

C15H18F3NO4CAS 82317-82-6333.31 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
Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
82317-82-6
SMILES
CC(C)(C)OC(O)=N[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIKey
SHMWDGGGZHFFRC-LLVKDONJSA-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-/m1/s1

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Names and synonyms

3 names
  • D-Phenylalanine, N-[(1,1-dimethylethoxy)carbonyl]-3-(trifluoromethyl)-
  • N-(tert-Butoxycarbonyl)-D-3-trifluoromethylphenylalanine
  • (R-)2-(tert-Butoxycarbonyl)amino-3-(3-(trifluoromethyl)phenyl)propanoic acid

Work with N-[(1,1-Dimethylethoxy)carbonyl]-3-(trifluoromethyl)-D-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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

N-[(1,1-Dimethylethoxy)carbonyl]-3-(trifluoromethyl)-L-phenylalanine142995-31-1Enantiomer

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 Boc-3-chloro-L-phenylalanine114873-03-972 % similar Boc-3-bromo-D-phenylalanine261360-77-471 % similar Boc-L-phenylalanine13734-34-471 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-971 % similar 3-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine131980-30-868 % similar Boc-D-phe(3-CN)-OH205445-56-368 % 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

Elsewhere

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