chempirical

Boc-tyr(2-br-Z)-OH

C22H24BrNO7CAS 47689-67-8494.34 g/mol

Open in Covalent MOL file
OONHOOOBrOHO
Aryl halideCarbonateCarboxylic acid

Properties

Molecular formula
C22H24BrNO7
Molar mass
494.34 g/mol
Exact mass
493.0736 Da
logP
4.89Crippen estimate
Polar surface area
114.7 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
7
Stereocentres
Sin 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
47689-67-8
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccc(OC(=O)OCc2ccccc2Br)cc1)C(=O)O
InChIKey
UYWMYJQSTUVRHR-SFHVURJKSA-N
InChI
InChI=1S/C22H24BrNO7/c1-22(2,3)31-20(27)24-18(19(25)26)12-14-8-10-16(11-9-14)30-21(28)29-13-15-6-4-5-7-17(15)23/h4-11,18H,12-13H2,1-3H3,(H,24,27)(H,25,26)/t18-/m0/s1

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Names and synonyms

4 names
  • O-[[(2-Bromophenyl)methoxy]carbonyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-tyrosine
  • L-Tyrosine, O-[[(2-bromophenyl)methoxy]carbonyl]-N-[(1,1-dimethylethoxy)carbonyl]-
  • L-Tyrosine, N-[(1,1-dimethylethoxy)carbonyl]-, (2-bromophenyl)methyl carbonate (ester)
  • N-(tert-Butoxycarbonyl)-O-(2-bromobenzyloxycarbonyl)-L-tyrosine

Work with Boc-tyr(2-br-Z)-OH

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.

Boc-D-tyr(2-br-Z)-OH81189-61-9Enantiomer

Similar compounds

O-Benzyl-N-((tert-butoxy)carbonyl)-L-tyrosine2130-96-363 % similar Boc-L-phenylalanine13734-34-462 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-962 % similar Boc-O-ethyl-L-tyrosine76757-91-058 % similar Boc-D-tyr(et)-OH76757-92-158 % similar Boc-L-tyrosine3978-80-158 % similar 4-Cyano-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine131724-45-358 % similar 4-Benzoyl-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine104504-43-058 % similar

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

Elsewhere

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