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1079950-07-4 molecular structure
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tert-butyl (2S)-3-{[(2S)-3-(tert-butoxy)-2-acetamido-3-oxopropyl]disulfanyl}-2-acetamidopropanoate

ChemBase ID: 166758
Molecular Formular: C18H32N2O6S2
Molecular Mass: 436.58648
Monoisotopic Mass: 436.17017875
SMILES and InChIs

SMILES:
[C@@H](CSSC[C@H](C(=O)OC(C)(C)C)NC(=O)C)(C(=O)OC(C)(C)C)NC(=O)C
Canonical SMILES:
O=C([C@H](NC(=O)C)CSSC[C@H](C(=O)OC(C)(C)C)NC(=O)C)OC(C)(C)C
InChI:
InChI=1S/C18H32N2O6S2/c1-11(21)19-13(15(23)25-17(3,4)5)9-27-28-10-14(20-12(2)22)16(24)26-18(6,7)8/h13-14H,9-10H2,1-8H3,(H,19,21)(H,20,22)/t13-,14-/m1/s1
InChIKey:
CJMDURFWZHENFZ-ZIAGYGMSSA-N

Cite this record

CBID:166758 http://www.chembase.cn/molecule-166758.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2S)-3-{[(2S)-3-(tert-butoxy)-2-acetamido-3-oxopropyl]disulfanyl}-2-acetamidopropanoate
IUPAC Traditional name
tert-butyl (2S)-3-{[(2S)-3-(tert-butoxy)-2-acetamido-3-oxopropyl]disulfanyl}-2-acetamidopropanoate
Synonyms
N,N'-Diacetyl-L-cystine 1,1’-Bis(1,1-dimethylethyl) Ester
N,N'-Diacetyl-L-cystine Bis(tert-Butyl) Diester
CAS Number
1079950-07-4
PubChem SID
162260891
PubChem CID
71315867

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D312515 external link Add to cart
PubChem 71315867 external link
Data Source Data ID Price
TRC
D312515 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315867 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.667961  H Acceptors
H Donor LogD (pH = 5.5) 0.6645161 
LogD (pH = 7.4) 0.6644957  Log P 0.66451645 
Molar Refractivity 110.9088 cm3 Polarizability 44.093918 Å3
Polar Surface Area 110.8 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
76-78°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D312515 external link
Protected L-Cysteine disulfide.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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