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566172-19-8 molecular structure
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methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(1R)-2-{[(2R)-2-[(4S)-4-{[(tert-butoxy)carbonyl]amino}-5-methoxy-5-oxopentanamido]-2-[(2-methoxy-2-oxoethyl)carbamoyl]ethyl]disulfanyl}-1-[(2-methoxy-2-oxoethyl)carbamoyl]ethyl]carbamoyl}butanoate

ChemBase ID: 163501
Molecular Formular: C34H56N6O16S2
Molecular Mass: 868.96904
Monoisotopic Mass: 868.31942174
SMILES and InChIs

SMILES:
S(SC[C@H](NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)C(=O)NCC(=O)OC)C[C@@H](C(=O)NCC(=O)OC)NC(=O)CC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
Canonical SMILES:
COC(=O)CNC(=O)[C@@H](NC(=O)CC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C)CSSC[C@@H](C(=O)NCC(=O)OC)NC(=O)CC[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C34H56N6O16S2/c1-33(2,3)55-31(49)39-19(29(47)53-9)11-13-23(41)37-21(27(45)35-15-25(43)51-7)17-57-58-18-22(28(46)36-16-26(44)52-8)38-24(42)14-12-20(30(48)54-10)40-32(50)56-34(4,5)6/h19-22H,11-18H2,1-10H3,(H,35,45)(H,36,46)(H,37,41)(H,38,42)(H,39,49)(H,40,50)/t19-,20-,21-,22-/m0/s1
InChIKey:
ZIHWKVMBSPKULA-CMOCDZPBSA-N

Cite this record

CBID:163501 http://www.chembase.cn/molecule-163501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-{[(1R)-2-{[(2R)-2-[(4S)-4-{[(tert-butoxy)carbonyl]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-[(tert-butoxycarbonyl)amino]-4-{[(1R)-2-{[(2R)-2-[(4S)-4-[(tert-butoxycarbonyl)amino]-5-methoxy-5-oxopentanamido]-2-[(2-methoxy-2-oxoethyl)carbamoyl]ethyl]disulfanyl}-1-[(2-methoxy-2-oxoethyl)carbamoyl]ethyl]carbamoyl}butanoate
Synonyms
N-[(1,1-Dimethylethoxy)carbonyl]-L-γ-glutamyl-L-cysteinyl-glycine 1,3-Dimethyl Ester (2→2')-Disulfide Dimer
N-tert-Butyloxycarbonyl Glutathione Dimethyl Diester Disulfide Dimer
CAS Number
566172-19-8
PubChem SID
162257636
PubChem CID
71314458

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B699940 external link Add to cart
PubChem 71314458 external link
Data Source Data ID Price
TRC
B699940 external link Add to cart Please log in.
Data Source Data ID
PubChem 71314458 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.319521  H Acceptors 10 
H Donor LogD (pH = 5.5) -1.7950199 
LogD (pH = 7.4) -1.7950654  Log P -1.795019 
Molar Refractivity 205.4768 cm3 Polarizability 81.74682 Å3
Polar Surface Area 298.26 Å2 Rotatable Bonds 31 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol 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 - B699940 external link
Used in the preparation of Glutathione (G597951) and its derivatives.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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