chempirical

N-Acetylasparagine

C6H10N2O4CAS 4033-40-3174.16 g/mol

Open in Covalent MOL file
ONHNH2OOHO
Carboxylic acid

Properties

Molecular formula
C6H10N2O4
Molar mass
174.16 g/mol
Exact mass
174.0641 Da
Melting point
165 °C
logP
0.34Crippen estimate
Polar surface area
114.0 Ų
H-bond donors / acceptors
4 / 3
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
4033-40-3
SMILES
CC(O)=N[C@@H](CC(=N)O)C(=O)O
InChIKey
HXFOXFJUNFFYMO-BYPYZUCNSA-N
InChI
InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • L-Asparagine, N2-acetyl-
  • Asparagine, N2-acetyl-, L-
  • N2-Acetyl-L-asparagine
  • N-Acetyl-L-asparagine
  • α-N-Acetyl-L-asparagine
  • N2-Acetylasparagine
  • NSC 186895
  • (2S)-2-Acetamido-4-amino-4-oxobutanoic acid
  • (2S)-3-Carbamoyl-2-acetamidopropanoic acid

Work with N-Acetylasparagine

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

Aceglutamide2490-97-372 % similar N-Acetylaspartic acid2545-40-666 % similar N-Acetyl-L-aspartic acid997-55-766 % similar 2-(Acetylamino)butanoic acid7211-57-662 % similar N-Acetyl-dl-serine97-14-360 % similar N,N′-Diacetyl-L-cystine5545-17-558 % similar N-Acetyl-L-cysteine616-91-158 % similar tert-Butoxycarbonyl-L-asparagine7536-55-257 % similar

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

Same formula

Diethyl azodicarboxylate1972-28-7 N2-Acetyl-D-asparagine26117-27-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook