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146963-33-9 molecular structure
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methyl (2S)-2-amino-4-{[(1R)-2-{[(2R)-2-[(4S)-4-amino-5-methoxy-5-oxopentanamido]-2-[(2-methoxy-2-oxoethyl)carbamoyl]ethyl]disulfanyl}-1-[(2-methoxy-2-oxoethyl)carbamoyl]ethyl]carbamoyl}butanoate

ChemBase ID: 169717
Molecular Formular: C24H40N6O12S2
Molecular Mass: 668.7374
Monoisotopic Mass: 668.21456275
SMILES and InChIs

SMILES:
C(=O)([C@H](CCC(=O)N[C@H](C(=O)NCC(=O)OC)CSSC[C@@H](C(=O)NCC(=O)OC)NC(=O)CC[C@@H](C(=O)OC)N)N)OC
Canonical SMILES:
COC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OC)N)CSSC[C@@H](C(=O)NCC(=O)OC)NC(=O)CC[C@@H](C(=O)OC)N
InChI:
InChI=1S/C24H40N6O12S2/c1-39-19(33)9-27-21(35)15(29-17(31)7-5-13(25)23(37)41-3)11-43-44-12-16(22(36)28-10-20(34)40-2)30-18(32)8-6-14(26)24(38)42-4/h13-16H,5-12,25-26H2,1-4H3,(H,27,35)(H,28,36)(H,29,31)(H,30,32)/t13-,14-,15-,16-/m0/s1
InChIKey:
SQCLQWHVMXECKO-VGWMRTNUSA-N

Cite this record

CBID:169717 http://www.chembase.cn/molecule-169717.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-amino-4-{[(1R)-2-{[(2R)-2-[(4S)-4-amino-5-methoxy-5-oxopentanamido]-2-[(2-methoxy-2-oxoethyl)carbamoyl]ethyl]disulfanyl}-1-[(2-methoxy-2-oxoethyl)carbamoyl]ethyl]carbamoyl}butanoate
IUPAC Traditional name
methyl (2S)-2-amino-4-{[(1R)-2-{[(2R)-2-[(4S)-4-amino-5-methoxy-5-oxopentanamido]-2-[(2-methoxy-2-oxoethyl)carbamoyl]ethyl]disulfanyl}-1-[(2-methoxy-2-oxoethyl)carbamoyl]ethyl]carbamoyl}butanoate
Synonyms
L-γ-Glutamyl-L-cysteinyl-glycine Dimethyl Ester Bimol. (2→2')-Disulfide Dihydrochloride
Glutathione Dimethyl Ester Disulfide Dihydrochloride
CAS Number
146963-33-9
PubChem SID
162263849
PubChem CID
11115044

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC G597975 external link Add to cart
PubChem 11115044 external link
Data Source Data ID Price
TRC
G597975 external link Add to cart Please log in.
Data Source Data ID
PubChem 11115044 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.407312  H Acceptors 10 
H Donor LogD (pH = 5.5) -8.126814 
LogD (pH = 7.4) -5.1913424  Log P -4.779214 
Molar Refractivity 155.7308 cm3 Polarizability 62.470306 Å3
Polar Surface Area 273.64 Å2 Rotatable Bonds 25 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - G597975 external link
Glutathione Disulfide (G597970) derivative. A biomarker for fatty liver disease.

REFERENCES

REFERENCES

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  • • Tsou, P.-S., et al.: J. Pharmacol. Exp. Ther., 329, 649 (2009)
  • • Yu, Y-C., et al.: J. Neurosci. Res., 87, 1884 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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