chempirical

Boc-D-pentafluorophenylalanine

C14H14F5NO4CAS 136207-26-6355.26 g/mol

Open in Covalent MOL file
OOHNFFFFFOOH
Aryl halideCarbamateCarboxylic acid

Properties

Molecular formula
C14H14F5NO4
Molar mass
355.26 g/mol
Exact mass
355.0843 Da
logP
2.90Crippen estimate
Polar surface area
75.6 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. Search the SDS library

Identifiers

CAS number
136207-26-6
SMILES
CC(C)(C)OC(=O)N[C@H](CC1=C(C(=C(C(=C1F)F)F)F)F)C(=O)O
InChIKey
UZDKQMIDSLETST-ZCFIWIBFSA-N
InChI
InChI=1S/C14H14F5NO4/c1-14(2,3)24-13(23)20-6(12(21)22)4-5-7(15)9(17)11(19)10(18)8(5)16/h6H,4H2,1-3H3,(H,20,23)(H,21,22)/t6-/m1/s1

Weigh it out

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Names and synonyms

1 names
  • (R)-2-((tert-Butoxycarbonyl)amino)-3-(perfluorophenyl)propanoic acid

Work with Boc-D-pentafluorophenylalanine

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.

(S)-2-((tert-Butoxycarbonyl)amino)-3-(perfluorophenyl)propanoic acid34702-60-8Enantiomer

Similar compounds

Boc-D-3,4,5-trifluorophenylalanine205445-55-269 % similar Boc-L-4-fluorophe41153-30-465 % similar Boc-D-tyr-oh70642-86-365 % similar Boc-dl-phe-oh4530-18-163 % similar Boc-L-3,4-difluorophe198474-90-762 % similar Boc-D-abu-oh45121-22-061 % similar (R)-2-((tert-Butoxycarbonyl)amino)-4,4-dimethylpentanoic acid112695-98-460 % similar Boc-L-aspartic acid 4-tert-butyl ester1676-90-060 % similar

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

Elsewhere

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