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1331907-55-1 molecular structure
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(2R)-2-(2H3)acetamido-3-(prop-2-en-1-ylsulfanyl)propanoic acid

ChemBase ID: 159081
Molecular Formular: C8H13NO3S
Molecular Mass: 203.25872
Monoisotopic Mass: 203.06161428
SMILES and InChIs

SMILES:
C(=C)CSC[C@H](NC(=O)C)C(=O)O
Canonical SMILES:
CC(=O)N[C@H](C(=O)O)CSCC=C
InChI:
InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-/m0/s1
InChIKey:
LKRAEHUDIUJBSF-ZETCQYMHSA-N

Cite this record

CBID:159081 http://www.chembase.cn/molecule-159081.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-(2H3)acetamido-3-(prop-2-en-1-ylsulfanyl)propanoic acid
IUPAC Traditional name
(2R)-2-(2H3)acetamido-3-(prop-2-en-1-ylsulfanyl)propanoic acid
Synonyms
N-(Acetyl-d3)-S-2-propen-1-yl-L-cysteine
L-N-(Acetyl-d3)-3-(allylthio)alanine
Allylmercapturic Acid-d3
S-Allylmercapturic Acid-d3
N-(Acetyl-d3)-S-allyl-L-cysteine
CAS Number
1331907-55-1
PubChem SID
162253216
PubChem CID
57369309

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A168102 external link Add to cart
PubChem 57369309 external link
Data Source Data ID Price
TRC
A168102 external link Add to cart Please log in.
Data Source Data ID
PubChem 57369309 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0191174  H Acceptors
H Donor LogD (pH = 5.5) -1.1879694 
LogD (pH = 7.4) -2.8448346  Log P 0.30316833 
Molar Refractivity 51.5303 cm3 Polarizability 20.06428 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
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
122-124°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 - A168102 external link
A component of garlic which revealed antiplatelet, antithrombotic activity and reduced LDL oxidation thus indicating their possible use for cardiovascular disease.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Steinberg, D., et al.: J. Biol. Chem., 272, 20963 (1997)
  • • Lawson, L., et al.: J. Agric. Food Chem., 53, 6254 (1997)
  • • Gonen, A., et al.: Pathobiology, 72, 325 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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