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5746-04-3 molecular structure
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(2S)-2-amino-6-[(carboxymethyl)amino]hexanoic acid

ChemBase ID: 128489
Molecular Formular: C8H16N2O4
Molecular Mass: 204.22364
Monoisotopic Mass: 204.111007
SMILES and InChIs

SMILES:
N[C@@H](CCCCNCC(=O)O)C(=O)O
Canonical SMILES:
OC(=O)CNCCCC[C@@H](C(=O)O)N
InChI:
InChI=1S/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14)/t6-/m0/s1
InChIKey:
NUXSIDPKKIEIMI-LURJTMIESA-N

Cite this record

CBID:128489 http://www.chembase.cn/molecule-128489.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-6-[(carboxymethyl)amino]hexanoic acid
IUPAC Traditional name
N(6)-carboxymethyllysine
Synonyms
2-Amino-6-(carboxymethyl-amino)-hexanoic Acid
N6-(Carboxymethyl)lysine
N6-(Carboxymethyl)-L-lysine
CML
Nε-(1-Carboxymethyl)-L-lysine
2-Amino-6-(carboxymethylamino)hexanoic acid
N(6)-Carboxymethyllysine
CAS Number
5746-04-3
Beilstein Number
4989963 S
PubChem SID
162222796
PubChem CID
15691192
123800
CHEBI ID
53014
Chemspider ID
11217184
MeSH Name
N(6)-carboxymethyllysine
Wikipedia Title
N(6)-Carboxymethyllysine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
C180075 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6051481  H Acceptors
H Donor LogD (pH = 5.5) -5.5339365 
LogD (pH = 7.4) -5.5368657  Log P -5.5337768 
Molar Refractivity 48.6687 cm3 Polarizability 19.650055 Å3
Polar Surface Area 112.65 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
Off-White Solid expand Show data source
Melting Point
>260°C (dec.) expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - C180075 external link
CEL and CML are two stable, nonenzymatic chemical modifications of protein lysine residues resulting from glycation and oxidation reactions.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fu, M.X., et al.: J. Biol. Chem., 271, 9982 (1996)
  • • Ahmed M.U., et al.: Biochem.J., 324, 565 (1996)
  • • Schleicher, E.D., et al.: J. Clin. Invest., 99, 457 (1996)
  • • Shibayama, R., et al.: Diabetes, 48, 1842 (1996)
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PATENTS

PATENTS

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INTERNET

INTERNET

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