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100429-59-2 molecular structure
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(2R)-2-amino-3-[(2-carboxyethyl)sulfanyl]propanoic acid

ChemBase ID: 61729
Molecular Formular: C6H11NO4S
Molecular Mass: 193.22084
Monoisotopic Mass: 193.04087884
SMILES and InChIs

SMILES:
C(=O)([C@@H](N)CSCCC(=O)O)O
Canonical SMILES:
OC(=O)CCSC[C@@H](C(=O)O)N
InChI:
InChI=1S/C6H11NO4S/c7-4(6(10)11)3-12-2-1-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
InChIKey:
FBPINGSGHKXIQA-BYPYZUCNSA-N

Cite this record

CBID:61729 http://www.chembase.cn/molecule-61729.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-[(2-carboxyethyl)sulfanyl]propanoic acid
IUPAC Traditional name
(2R)-2-amino-3-[(2-carboxyethyl)sulfanyl]propanoic acid
Synonyms
(2R)-2-amino-3-[(2-carboxyethyl)sulfanyl]propanoic acid
L-3-[(2-Carboxyethyl)thio]alanine
2-Amino-4-thiaheptanedioic Acid
S-(2-Carboxyethyl)cysteine
CEC:
S-(2-Carboxyethyl)-L-cysteine
(2R)-2-Amino-3-[(2-carboxyethyl)sulfanyl]-propanoic acid
CAS Number
100429-59-2
4033-46-9
MDL Number
MFCD03424208
PubChem SID
162027470
PubChem CID
23618202

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23618202 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9763474  H Acceptors
H Donor LogD (pH = 5.5) -3.991082 
LogD (pH = 7.4) -5.742659  Log P -2.8446074 
Molar Refractivity 43.7078 cm3 Polarizability 17.551321 Å3
Polar Surface Area 100.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
191-193°C (dec.) expand Show data source
218 dec °C expand Show data source
218°C(dec) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C178055 external link
An advanced glycation end product, found in elevated concentrations within Diabetes Mellitus patients.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chatton, J., et al.: J. Pharmacol. Exper. Thera., 299, 1161 (2001)
  • • Mostafa, A., et al.: Mol. Cell. Biochem., 302, 35 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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