4-amino-3-S-glutathionylphenol
Basic information
- CAS
129762-74-9- Standard SMILES
Nc1ccc(O)cc1SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O- InChIKey
GWRHLCBVVARMDR-QWRGUYRKSA-N- Molecular formula
- C16H22N4O7S
- Average molar mass
- 414.4 g/mol
- Monoisotopic mass
- 414.12092023
Overview
nephrotoxic metabolite of 4-aminophenol
Names & identifiers
- Preferred name
- 4-amino-3-S-glutathionylphenol
- IUPAC
- (2S)-2-amino-5-[[(2R)-3-(2-amino-5-hydroxyphenyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
- English name
- 4-amino-3-S-glutathionylphenol
- Molecular formula
- C16H22N4O7S
- Molecular weight
- 414.43
Names & synonyms
4-Agtp4-Amino-3-S-glutathionylphenol129762-74-9RefChem:97760Glycine, N-(S-(2-amino-5-hydroxyphenyl)-N-L-gamma-glutamyl-L-cysteinyl)-N-(S-(2-Amino-5-hydroxyphenyl)-N-L-gamma-glutamyl-L-cysteinyl)glycine(2S)-2-amino-5-[[(2R)-3-(2-amino-5-hydroxyphenyl)sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acidDTXSID909264874-amino-3-(glutathion-S-yl)phenol5-({(2R)-3-[(2-Amino-5-hydroxyphenyl)sulfanyl]-1-[(carboxymethyl)imino]-1-hydroxypropan-2-yl}imino)-5-hydroxy-L-norvaline5-({3-[(2-Amino-5-hydroxyphenyl)sulfanyl]-1-[(carboxymethyl)imino]-1-hydroxypropan-2-yl}imino)-5-hydroxynorvalineGlycine, L-γ-glutamyl-S-(2-amino-5-hydroxyphenyl)-L-cysteinyl- (9CI)
Database identifiers
- CAS
129762-74-9- PubChem CID
- 164283
- DTXSID
DTXSID90926487- Nikkaji
- J487.515J
Properties
Computed structural properties
- XLogP
- -3.6
- Topological polar surface area
- 230 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 11
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 577
Physicochemical properties
- Boiling point
- 892.5 · 892.5±65.0 °C(Predicted)
- Density
- 1.53 · 1.53±0.1 g/cm3(Predicted)
- pka
- 2.21 · 2.21±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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