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364083-21-6 molecular structure
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(2R)-2-amino-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid

ChemBase ID: 178017
Molecular Formular: C9H18N2O3S3
Molecular Mass: 298.44582
Monoisotopic Mass: 298.04795545
SMILES and InChIs

SMILES:
CS(=O)CCCCNC(=S)SC[C@H](N)C(=O)O
Canonical SMILES:
CS(=O)CCCCNC(=S)SC[C@@H](C(=O)O)N
InChI:
InChI=1S/C9H18N2O3S3/c1-17(14)5-3-2-4-11-9(15)16-6-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,15)(H,12,13)/t7-,17?/m0/s1
InChIKey:
PUPMSTCTVNEOCX-ISJKBYAMSA-N

Cite this record

CBID:178017 http://www.chembase.cn/molecule-178017.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid
IUPAC Traditional name
(2R)-2-amino-3-{[(4-methanesulfinylbutyl)carbamothioyl]sulfanyl}propanoic acid
Synonyms
S-[[[4-(Methylsulfinyl)butyl]amino]thioxomethyl]-L-cysteine
D,L-Sulforaphane-L-cysteine
CAS Number
364083-21-6
PubChem SID
164233927
PubChem CID
10402443

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC S699410 external link Add to cart
PubChem 10402443 external link
Data Source Data ID Price
TRC
S699410 external link Add to cart Please log in.
Data Source Data ID
PubChem 10402443 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3903408  H Acceptors
H Donor LogD (pH = 5.5) -3.0197344 
LogD (pH = 7.4) -3.3013947  Log P -3.0168014 
Molar Refractivity 77.4943 cm3 Polarizability 30.653433 Å3
Polar Surface Area 92.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White to Light Brown Waxy Solid expand Show data source
Melting Point
113-116°C expand Show data source
Storage Condition
-20°C Freezer 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 - S699410 external link
A metabolite of Sulforaphane. Antitumor agent.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Singhal, D., et al.: J. Pharm. Sci., 87, 569 (1998)
  • • Cohen, J., et al.: J. Natl. Cancer. Inst., 92, 61 (1998)
  • • Johnson, B., et al.: J. Pharmacol. Exp. Ther., 305, 151 ( 2003), Petri, N., et al.: Drug Metabol. Dispos., 31, 805 (1998)
  • • Hu, R., et al.: J. Ph
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PATENTS

PATENTS

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INTERNET

INTERNET

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