chempirical

S-Acetylglutathione

C12H19N3O7SCAS 3054-47-5349.36 g/mol

Open in Covalent MOL file
OSNHONH2OOHONHOHO
Carboxylic acidPrimary amineSulfide

Properties

Molecular formula
C12H19N3O7S
Molar mass
349.36 g/mol
Exact mass
349.0944 Da
logP
-0.18Crippen estimate
Polar surface area
182.9 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
10
Stereocentres
R, Sin SMILES atom order

Identifiers

CAS number
3054-47-5
SMILES
CC(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O
InChIKey
FVRWSIPJNWXCEO-YUMQZZPRSA-N
InChI
InChI=1S/C12H19N3O7S/c1-6(16)23-5-8(11(20)14-4-10(18)19)15-9(17)3-2-7(13)12(21)22/h7-8H,2-5,13H2,1H3,(H,14,20)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1

Weigh it out

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

Names and synonyms

5 names
  • Glycine, L-γ-glutamyl-S-acetyl-L-cysteinyl-
  • Glutathione, acetate (ester)
  • Glycine, N-(S-acetyl-N-L-γ-glutamyl-L-cysteinyl)-
  • Glutathione, S-acetate
  • L-γ-Glutamyl-S-acetyl-L-cysteinylglycine

Work with S-Acetylglutathione

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

Glutathione disulfide27025-41-877 % similar S-Nitrosoglutathione57564-91-772 % similar Glutathione70-18-868 % similar L-Theanine3081-61-647 % similar L-Methionylglycine14486-03-442 % similar Poly(L-glutamic acid)25513-46-642 % similar Glutamic acid56-86-042 % similar Glutamic acid617-65-242 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook