N-Acetyl-L-aspartic acid

C6H9NO5CAS 997-55-7175.14 g/mol

Open in Covalent MOL file
ONHOOHOOH
Carboxylic acid

Properties

Molecular formula
C6H9NO5
Molar mass
175.14 g/mol
Exact mass
175.0481 Da
Melting point
150 °C
logP
-0.11Crippen estimate
Polar surface area
107.2 Ų
H-bond donors / acceptors
3 / 3
Rotatable bonds
4
Stereocentres
Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
997-55-7
SMILES
CC(O)=N[C@@H](CC(=O)O)C(=O)O
InChIKey
OTCCIMWXFLJLIA-BYPYZUCNSA-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)/t4-/m0/s1

Weigh it out

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

Names and synonyms

9 names
  • L-Aspartic acid, N-acetyl-
  • Aspartic acid, N-acetyl-, L-
  • N-Acetylaspartic acid
  • Acetylaspartic acid
  • Acetyl-L-aspartic acid
  • N-Acetyl-S-aspartic acid
  • L-N-Acetylaspartic acid
  • (2S)-2-Acetamidobutanedioic acid
  • (S)-2-Acetamidosuccinic acid

Work with N-Acetyl-L-aspartic 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

N-Acetylaspartic acid2545-40-6Stereo not defined

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

Dimethyloxalylglycine89464-63-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook