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201404-15-1 molecular structure
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(2R)-3-(benzylsulfanyl)-2-(2H3)acetamidopropanoic acid

ChemBase ID: 159146
Molecular Formular: C12H15NO3S
Molecular Mass: 253.3174
Monoisotopic Mass: 253.07726435
SMILES and InChIs

SMILES:
C(SC[C@H](NC(=O)C)C(=O)O)c1ccccc1
Canonical SMILES:
CC(=O)N[C@H](C(=O)O)CSCc1ccccc1
InChI:
InChI=1S/C12H15NO3S/c1-9(14)13-11(12(15)16)8-17-7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,13,14)(H,15,16)/t11-/m0/s1
InChIKey:
BJUXDERNWYKSIQ-NSHDSACASA-N

Cite this record

CBID:159146 http://www.chembase.cn/molecule-159146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-(benzylsulfanyl)-2-(2H3)acetamidopropanoic acid
IUPAC Traditional name
(2R)-3-(benzylsulfanyl)-2-(2H3)acetamidopropanoic acid
Synonyms
N-(Acetyl-d3)-S-(phenylmethyl)-L-cysteine
N-(Acetyl-d3)-3-(benzylthio)-alanine
Benzylmercapturic-d3 Acid
( Acetyl-d3) Benzyl Cysteine
N-(Acetyl-d3)-S-benzyl-L-cysteine
CAS Number
201404-15-1
PubChem SID
162253281
PubChem CID
46779954

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A168427 external link Add to cart
PubChem 46779954 external link
Data Source Data ID Price
TRC
A168427 external link Add to cart Please log in.
Data Source Data ID
PubChem 46779954 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.98924  H Acceptors
H Donor LogD (pH = 5.5) -0.22342509 
LogD (pH = 7.4) -1.8688183  Log P 1.2963916 
Molar Refractivity 66.9802 cm3 Polarizability 26.176975 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
142-144°C expand Show data source
Storage Condition
Refrigerator 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 - A168427 external link
A labelled metabolite of Toluene.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Gargas, M., et al.: Toxicol. Appl. Pharmacol., 98, 87 (1989)
  • • Commandeur, J., et al.: Pharmacol. Rev., 47(1989)
  • • 271 (1989)
  • • Campo, P., et al.: Neurotoxicol. Teratol., 21, 427 (1989)
  • • Lohse, C., et al.: J. Agr. Food Chem., 48, 5913 (1989)
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PATENTS

PATENTS

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INTERNET

INTERNET

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