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5545-17-5 molecular structure
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(2S)-3-{[(2S)-2-carboxy-2-acetamidoethyl]disulfanyl}-2-acetamidopropanoic acid

ChemBase ID: 166757
Molecular Formular: C10H16N2O6S2
Molecular Mass: 324.37384
Monoisotopic Mass: 324.04497824
SMILES and InChIs

SMILES:
[C@H](CSSC[C@@H](NC(=O)C)C(=O)O)(NC(=O)C)C(=O)O
Canonical SMILES:
OC(=O)[C@H](NC(=O)C)CSSC[C@H](C(=O)O)NC(=O)C
InChI:
InChI=1S/C10H16N2O6S2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/t7-,8-/m1/s1
InChIKey:
YTPQSLLEROSACP-HTQZYQBOSA-N

Cite this record

CBID:166757 http://www.chembase.cn/molecule-166757.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-{[(2S)-2-carboxy-2-acetamidoethyl]disulfanyl}-2-acetamidopropanoic acid
IUPAC Traditional name
(2S)-3-{[(2S)-2-carboxy-2-acetamidoethyl]disulfanyl}-2-acetamidopropanoic acid
Synonyms
(Ac-Cys-OH)2
N,N’-Diacetylcystine
NSC 203780
N,N'-Diacetyl-L-cystine, 90%
CAS Number
5545-17-5
PubChem SID
162260890
PubChem CID
11461484

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D312500 external link Add to cart
PubChem 11461484 external link
Data Source Data ID Price
TRC
D312500 external link Add to cart Please log in.
Data Source Data ID
PubChem 11461484 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0265286  H Acceptors
H Donor LogD (pH = 5.5) -5.9746695 
LogD (pH = 7.4) -8.54415  Log P -1.735191 
Molar Refractivity 73.7594 cm3 Polarizability 29.042542 Å3
Polar Surface Area 132.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
50 mg/ml in Acetic Acid 80% (Clear expand Show data source
Colorless Solution) expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
83-86°C expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere 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 - D312500 external link
A treatment for dermal imflammations caused by leukotriene production.Contains N-acetyl cysteine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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