chempirical

N2-[(1,1-Dimethylethoxy)carbonyl]-L-glutamine 4-nitrophenyl ester

C16H21N3O7CAS 15387-45-8367.36 g/mol

Open in Covalent MOL file
OOHNNH2OOON+OO−
EsterNitro

Properties

Molecular formula
C16H21N3O7
Molar mass
367.36 g/mol
Exact mass
367.1380 Da
logP
2.91Crippen estimate
Polar surface area
155.3 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
7
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
15387-45-8
SMILES
CC(C)(C)OC(O)=N[C@@H](CCC(=N)O)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey
HJMMCTZLXOVMFB-LBPRGKRZSA-N
InChI
InChI=1S/C16H21N3O7/c1-16(2,3)26-15(22)18-12(8-9-13(17)20)14(21)25-11-6-4-10(5-7-11)19(23)24/h4-7,12H,8-9H2,1-3H3,(H2,17,20)(H,18,22)/t12-/m0/s1

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Names and synonyms

7 names
  • L-Glutamine, N2-[(1,1-dimethylethoxy)carbonyl]-, 4-nitrophenyl ester
  • Glutamine, N2-carboxy-, N2-tert-butyl p-nitrophenyl ester, L-
  • N2-(tert-Butyloxycarbonyl)-L-glutamine p-nitrophenyl ester
  • N2-tert-Butoxycarbonyl-L-glutamine p-nitrophenyl ester
  • N-(tert-Butoxycarbonyl)-L-glutamine p-nitrophenyl ester
  • N-tert-Butoxycarbonylglutamine 4-nitrophenyl ester
  • L-Boc-glutamine p-nitrophenyl ester

Work with N2-[(1,1-Dimethylethoxy)carbonyl]-L-glutamine 4-nitrophenyl ester

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

N2-[(1,1-Dimethylethoxy)carbonyl]-L-asparagine 4-nitrophenyl ester4587-33-183 % similar N2,N6-Bis[(1,1-dimethylethoxy)carbonyl]-L-lysine 4-nitrophenyl ester2592-19-072 % similar N-(tert-Butoxycarbonyl)-L-phenylalanine P-nitrophenyl ester7535-56-069 % similar N-[(1,1-Dimethylethoxy)carbonyl]-L-alanine 4-nitrophenyl ester2483-49-066 % similar S-[(Acetylamino)methyl]-N-[(1,1-dimethylethoxy)carbonyl]-L-cysteine 4-nitrophenyl ester58651-76-663 % similar N-[(1,1-Dimethylethoxy)carbonyl]-4-nitro-L-phenylalanine ethyl ester67630-00-657 % similar N-(tert-Butoxycarbonyl)-4-nitro-L-phenylalanine33305-77-056 % similar Boc-L-glutamine13726-85-754 % similar

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

Elsewhere

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