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56-88-2 molecular structure
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(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid

ChemBase ID: 92980
Molecular Formular: C7H14N2O4S
Molecular Mass: 222.26206
Monoisotopic Mass: 222.06742794
SMILES and InChIs

SMILES:
S(CC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N
Canonical SMILES:
N[C@H](C(=O)O)CCSC[C@@H](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)/t4-,5-/m0/s1
InChIKey:
ILRYLPWNYFXEMH-WHFBIAKZSA-N

Cite this record

CBID:92980 http://www.chembase.cn/molecule-92980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-4-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}butanoic acid
IUPAC Traditional name
L-cystathionine
Synonyms
L-CYSTATHIONINE
(R)-S-(2-Amino-2-carboxyethyl)-L-homocysteine
L-Cystathionine
(2S)-2-Amino-4-{[(2R)-2-amino-2-carboxyethyl]thio}butanoic acid
L-(+)-Cystathionine
S-[(2R)-2-Amino-2-carboxyethyl]-L-homocysteine
[R-(R*,S*)]-2-Amino-4-[(2-amino-2-carboxyethyl)thio]butanoic Acid
CAS Number
56-88-2
EC Number
200-295-8
MDL Number
MFCD00036685
Beilstein Number
2505200
PubChem SID
162079678
24892965
24849836
PubChem CID
439258

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 Product Information Bioassay(PubChem)
Solubility
Aqueous Acid expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
>276°C dec. expand Show data source
312°C expand Show data source
Optical Rotation
[α]20/D +21±3°, c = 1% in 1 M HCl expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Irritant/Store at -20oC expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~90% (TLC) expand Show data source
≥90.0% (TLC) expand Show data source
Grade
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C7H14N2O4S expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05209557 external link
MP Biomedicals Rare Chemical collection
Apollo Scientific Ltd - OR9895T external link
Intermediate in trans-sulfuration whereby the sulfur of methionine is transferred via homocysteine to cysteine. Collection Czechoslov.
Sigma Aldrich - C7505 external link
包装
10 mg in autosmp vl
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C7505.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C7505.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Toronto Research Chemicals - C989500 external link
Intermediate in transsulfuration whereby the mammal transfers the sulfur of methionine via homocysteine to cysteine.

REFERENCES

REFERENCES

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  • • Prochazka, Z., et al.: Collection Czechoslov. Chem. Commun., 45, 1982 (1980)
  • • Yorek, M.A. & Spector, A.A.: Prog. Clin. Biol. Res., 179, 361 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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