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65002-17-7 molecular structure
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(2R)-2-(2-methyl-2-sulfanylpropanamido)-3-sulfanylpropanoic acid

ChemBase ID: 163080
Molecular Formular: C7H13NO3S2
Molecular Mass: 223.31302
Monoisotopic Mass: 223.03368528
SMILES and InChIs

SMILES:
SC[C@H](NC(=O)C(S)(C)C)C(=O)O
Canonical SMILES:
SC[C@@H](C(=O)O)NC(=O)C(S)(C)C
InChI:
InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1
InChIKey:
VUAFHZCUKUDDBC-BYPYZUCNSA-N

Cite this record

CBID:163080 http://www.chembase.cn/molecule-163080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-(2-methyl-2-sulfanylpropanamido)-3-sulfanylpropanoic acid
IUPAC Traditional name
bucillamine
Synonyms
N-(2-Mercapto-2-methyl-1-oxopropyl)-L-cysteine
N-(2-Mercaptoisobutyryl)cysteine
Rimatil
SA 96
Thiobutarit
Tiobutarit
Bucillamine
CAS Number
65002-17-7
PubChem SID
162257215
PubChem CID
656604

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B689375 external link Add to cart
PubChem 656604 external link
Data Source Data ID Price
TRC
B689375 external link Add to cart Please log in.
Data Source Data ID
PubChem 656604 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9650803  H Acceptors
H Donor LogD (pH = 5.5) -1.0263333 
LogD (pH = 7.4) -2.6685624  Log P 0.5167828 
Molar Refractivity 54.7038 cm3 Polarizability 21.546032 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
Ethanol expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
119-123°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere 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 - B689375 external link
An antirheumatic agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Masutani, K., et al.: Clin. Nephrol., 70, 464 (2008)
  • • Kobata, Y., et al.: Modern Rheumatol., 19, 629 (2008)
  • • Oki, K., et al.: Inflam. Res., 58, 571 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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