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535-34-2 molecular structure
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2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid

ChemBase ID: 58694
Molecular Formular: C7H14N2O4S
Molecular Mass: 222.26206
Monoisotopic Mass: 222.06742794
SMILES and InChIs

SMILES:
C(CSCCC(N)C(=O)O)(N)C(=O)O
Canonical SMILES:
NC(C(=O)O)CCSCC(C(=O)O)N
InChI:
InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
InChIKey:
ILRYLPWNYFXEMH-UHFFFAOYSA-N

Cite this record

CBID:58694 http://www.chembase.cn/molecule-58694.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-4-[(2-amino-2-carboxyethyl)sulfanyl]butanoic acid
IUPAC Traditional name
cystathionine
Synonyms
S-(2-Amino-2-carboxyethyl)homocysteine
L-Cystathionine
S-[(2R)-2-Amino-2-carboxyethyl]-L-homocysteine
Cystathionine
DL,DL-allo-Cystathionine
S-(2-Amino-2-carboxyethyl)homocysteine
Cystathionine
DL-Allocystathionine
NSC 118379
D,L-Cystathionine
CAS Number
535-34-2
56-88-2
EC Number
208-613-7
MDL Number
MFCD00136759
PubChem SID
24892630
162063457
PubChem CID
834
CHEBI ID
17755
CHEMBL
209241
Chemspider ID
811
KEGG ID
C00542
MeSH Name
Cystathionine
Wikipedia Title
Cystathionine

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7937987  H Acceptors
H Donor LogD (pH = 5.5) -5.8184667 
LogD (pH = 7.4) -5.8285646  Log P -5.818502 
Molar Refractivity 51.5689 cm3 Polarizability 20.893393 Å3
Polar Surface Area 126.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
White Crystalline Solid expand Show data source
Melting Point
315-316°C dec. expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... BHMT(635) expand Show data source
Purity
≥90% (HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - C3633 external link
Other Notes
A mixture of 4 stereoisomers; L-, D-, L-allo- and D-allo-cystathionine.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C3633.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Preparation Note
Prepared by method of Stekol.1
Toronto Research Chemicals - C989495 external link
Intermediate for transsulfuration whereby a mammal transfers the sulfur of methionine via homocysteine to cysteine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Thompson, J.W., et al.: J. Biol. Chem., 266, 17011 (1991)
  • • Yoshida, Y., et al.: Microbiol., 148, 3961 (1991)
  • • Jiracek, J., et al.: J. Med. Chem., 49, 3982 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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