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131685-11-5 molecular structure
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(2R)-2-(2H3)acetamido-3-sulfanylpropanoic acid

ChemBase ID: 159215
Molecular Formular: C5H9NO3S
Molecular Mass: 163.19486
Monoisotopic Mass: 163.03031415
SMILES and InChIs

SMILES:
SC[C@H](NC(=O)C)C(=O)O
Canonical SMILES:
SC[C@@H](C(=O)O)NC(=O)C
InChI:
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
InChIKey:
PWKSKIMOESPYIA-BYPYZUCNSA-N

Cite this record

CBID:159215 http://www.chembase.cn/molecule-159215.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-(2H3)acetamido-3-sulfanylpropanoic acid
IUPAC Traditional name
(2R)-2-(2H3)acetamido-3-sulfanylpropanoic acid
Synonyms
N-(Acetyl-d3)-L-cysteine
N-Acetyl-L-cysteine-d3
CAS Number
131685-11-5
PubChem SID
162253350
PubChem CID
54211755

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A172092 external link Add to cart
PubChem 54211755 external link
Data Source Data ID Price
TRC
A172092 external link Add to cart Please log in.
Data Source Data ID
PubChem 54211755 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8175788  H Acceptors
H Donor LogD (pH = 5.5) -2.396545 
LogD (pH = 7.4) -3.9664288  Log P -0.7113128 
Molar Refractivity 37.6674 cm3 Polarizability 14.845324 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
98-100°C expand Show data source
Storage Condition
-20°C Freezer 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 - A172092 external link
A labelled metabolite of Methyl isocyanate.

REFERENCES

REFERENCES

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  • • Slatter, J. G., et al.: Chem. Res. Toxicol., 4, 157 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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