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Glutathione

Athanor · official

C10H17N3O6S · 307.33 g/mol

IUPAC name: 2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

Also called GSH, reduced glutathione, gamma-glutamylcysteinylglycine, antioxidant

Amino acidsMetabolites
Open in Athanor
The structure of Glutathione
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Synonyms
GSH, reduced glutathione, gamma-glutamylcysteinylglycine
+ 7 more

antioxidant, NCGC00094976-01, Glutathione (GSH), SCHEMBL1105665, CHEMBL1514919, 2-amino-4-{[(1r)-1-[(carboxymethyl)carbamoyl]-2-sulfanylethyl]carbamoyl}butanoic acid, NCGC00094976-02

Molecular formula
C10H17N3O6S
Empirical formula
C10H17N3O6S
Molecular weight
307.33 g/mol
Exact mass
307.08381
CAS number
70-18-8
PubChem CID
448041
Canonical SMILES
C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N
Isomeric SMILES
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(C(=O)O)N
InChI
InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5?,6-/m0/s1
InChIKey
RWSXRVCMGQZWBV-GDVGLLTNSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
20
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.6
H-bond donors
6
H-bond acceptors
6 computed here · PubChem 8
Rotatable bonds
9
TPSA (Ų)
158.8 computed here · PubChem 160
Formal charge
0
XLogP3
-4.5 PubChem
Complexity
389 PubChem
Stereocenters
1 defined, 1 undefinedCIP: C2: undefined · C8: R
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C39.08%
  • H5.58%
  • N13.67%
  • O31.24%
  • S10.43%

Isotope pattern

100%307.08413%308.0866.5%309.082310.085311.085

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-2.21 Crippen (Wildman and Crippen 1999)
log S (water solubility)
0.24 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.01 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 307.33
  • log P ≤ 5 (Crippen): -2.21
  • H-bond donors ≤ 5: 6
  • H-bond acceptors ≤ 10: 6

Breaks 1 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Molport.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  2. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  3. ·Literature on PubChem

Data last updated 2026-10-14.