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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
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ChemBase ID:
169717
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Molecular Formular:
C24H40N6O12S2
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Molecular Mass:
668.7374
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Monoisotopic Mass:
668.21456275
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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
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Cite this record
CBID:169717 http://www.chembase.cn/molecule-169717.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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L-γ-Glutamyl-L-cysteinyl-glycine Dimethyl Ester Bimol. (2→2')-Disulfide Dihydrochloride
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Glutathione Dimethyl Ester Disulfide Dihydrochloride
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.407312
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H Acceptors
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10
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H Donor
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6
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LogD (pH = 5.5)
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-8.126814
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LogD (pH = 7.4)
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-5.1913424
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Log P
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-4.779214
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Molar Refractivity
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155.7308 cm3
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Polarizability
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62.470306 Å3
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Polar Surface Area
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273.64 Å2
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Rotatable Bonds
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25
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent