chempirical

N-Acetylaspartic acid

C6H9NO5CAS 2545-40-6175.14 g/mol

Open in Covalent MOL file
ONHOOHOHO
Carboxylic acid

Properties

Molecular formula
C6H9NO5
Molar mass
175.14 g/mol
Exact mass
175.0481 Da
logP
-0.11Crippen estimate
Polar surface area
107.2 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
4

Identifiers

CAS number
2545-40-6
SMILES
CC(O)=NC(CC(=O)O)C(=O)O
InChIKey
OTCCIMWXFLJLIA-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)

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

Names and synonyms

7 names
  • Aspartic acid, N-acetyl-
  • Aspartic acid, N-acetyl-, DL-
  • N-Acetyl-DL-aspartic acid
  • NSC 128611
  • 2-Acetylamino-succinic acid
  • 2-Acetamidosuccinic acid
  • 2-Acetamidobutanedioic acid

Work with N-Acetylaspartic acid

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-Acetyl-L-glutamic acid1188-37-071 % similar N-Acetylglutamic acid5817-08-371 % similar N2-Acetyl-D-asparagine26117-27-166 % similar N-Acetylasparagine4033-40-366 % similar 2-(Acetylamino)butanoic acid7211-57-666 % similar N-Acetyl-dl-serine97-14-364 % similar N,N′-Diacetyl-L-cystine5545-17-562 % similar N-Acetyl-L-cysteine616-91-162 % similar

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

Same formula

N-Acetyl-L-aspartic acid997-55-7

Elsewhere

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