chempirical

L-Asparagine tert-butyl ester

C8H16N2O3CAS 25456-86-4188.23 g/mol

Open in Covalent MOL file
OONH2NH2O
EsterPrimary amine

Properties

Molecular formula
C8H16N2O3
Molar mass
188.23 g/mol
Exact mass
188.1161 Da
logP
0.58Crippen estimate
Polar surface area
96.4 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
3
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
25456-86-4
SMILES
CC(C)(C)OC(=O)[C@@H](N)CC(=N)O
InChIKey
VLLGKVRQXXHELH-YFKPBYRVSA-N
InChI
InChI=1S/C8H16N2O3/c1-8(2,3)13-7(12)5(9)4-6(10)11/h5H,4,9H2,1-3H3,(H2,10,11)/t5-/m0/s1

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Names and synonyms

5 names
  • L-Asparagine, 1,1-dimethylethyl ester
  • Asparagine, tert-butyl ester, L-
  • Asparagine tert-butyl ester
  • NSC 186917
  • tert-Butyl (S)-2,4-diamino-4-oxobutanoate

Work with L-Asparagine tert-butyl 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

Methyl L-asparaginate hydrochloride57461-34-462 % similar 1-(1,1-Dimethylethyl) hydrogen L-glutamate45120-30-757 % similar D-Asparagine2058-58-453 % similar Asparagine3130-87-853 % similar Asparagine70-47-353 % similar L-Norvaline, 1,1-dimethylethyl ester, hydrochloride (1:1)119483-47-551 % similar H-D-Leu-otbu hcl13081-32-851 % similar L-Tyrosine 1,1-dimethylethyl ester16874-12-749 % similar

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

Same formula

[4-(2-Hydroxy-ethyl)-piperazin-1-yl]-acetic acid124335-65-5 Glycyl-L-isoleucine19461-38-2 N-Acetyl-L-lysine1946-82-3 Leucylglycine615-82-7 L-Leucylglycine686-50-0 Glycylleucine688-14-2 Acetyllysine692-04-6 Glycyl-L-leucine869-19-2

Elsewhere

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