chempirical

O-[(2,6-Dichlorophenyl)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-tyrosine

C21H23Cl2NO5CAS 40298-71-3440.32 g/mol

Open in Covalent MOL file
OONHOClClOHO
Aryl halideCarboxylic acidEther

Properties

Molecular formula
C21H23Cl2NO5
Molar mass
440.32 g/mol
Exact mass
439.0953 Da
Melting point
103–104 °C
logP
5.30Crippen estimate
Polar surface area
88.3 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
7
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
40298-71-3
SMILES
CC(C)(C)OC(O)=N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey
DODHIGHXRDNRPP-SFHVURJKSA-N
InChI
InChI=1S/C21H23Cl2NO5/c1-21(2,3)29-20(27)24-18(19(25)26)11-13-7-9-14(10-8-13)28-12-15-16(22)5-4-6-17(15)23/h4-10,18H,11-12H2,1-3H3,(H,24,27)(H,25,26)/t18-/m0/s1

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Names and synonyms

5 names
  • L-Tyrosine, O-[(2,6-dichlorophenyl)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-
  • N-(tert-Butoxycarbonyl)-O-(2,6-dichlorobenzyl)-L-tyrosine
  • NSC 334369
  • N-[(tert-Butoxy)carbonyl]-O-[(2,6-dichlorophenyl)methyl]-L-tyrosine
  • (2S)-3-[4-[(2,6-Dichlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Work with O-[(2,6-Dichlorophenyl)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-tyrosine

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]-O-(phenylmethyl)-L-tyrosine2130-96-375 % similar 3,4-Dichloro-N-[(1,1-dimethylethoxy)carbonyl]-D-phenylalanine114873-13-170 % similar N-[(1,1-Dimethylethoxy)carbonyl]-O-ethyl-L-tyrosine76757-91-070 % similar N-[(1,1-Dimethylethoxy)carbonyl]-O-ethyl-D-tyrosine76757-92-170 % similar N-(tert-Butoxycarbonyl)-D-4-chlorophenylalanine57292-44-168 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-965 % similar 3-Chloro-N-[(1,1-dimethylethoxy)carbonyl]-L-phenylalanine114873-03-964 % similar Boc-L-tyrosine3978-80-164 % similar

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

Elsewhere

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