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5408-52-6 molecular structure
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(2S)-2,6-diaminohexanoic acid; (2S)-2-aminopentanedioic acid

ChemBase ID: 69446
Molecular Formular: C11H23N3O6
Molecular Mass: 293.31682
Monoisotopic Mass: 293.15868547
SMILES and InChIs

SMILES:
C(=O)([C@H](CCCCN)N)O.C(=O)([C@H](CCC(=O)O)N)O
Canonical SMILES:
OC(=O)CC[C@@H](C(=O)O)N.NCCCC[C@@H](C(=O)O)N
InChI:
InChI=1S/C6H14N2O2.C5H9NO4/c7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-2-4(7)8/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t5-;3-/m00/s1
InChIKey:
HOMROMWVNDUGRI-RVZXSAGBSA-N

Cite this record

CBID:69446 http://www.chembase.cn/molecule-69446.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2,6-diaminohexanoic acid; (2S)-2-aminopentanedioic acid
IUPAC Traditional name
L-glutamic acid; L-lysine
Synonyms
Lys · Glu
L-Lysine L-glutamate salt
L-Lysine L-glutamate
CAS Number
5408-52-6
EC Number
226-474-0
MDL Number
MFCD00038974
PubChem SID
162035172
PubChem CID
79415

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 79415 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7382863  H Acceptors
H Donor LogD (pH = 5.5) -5.9555907 
LogD (pH = 7.4) -4.978252  Log P -3.2145348 
Molar Refractivity 37.8095 cm3 Polarizability 15.365045 Å3
Polar Surface Area 89.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
Storage Warning
IRRITANT 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
TSCA Listed
false expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C6H14N2O2 · C5H9NO4 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02155289 external link
Crystalline Glutamic acid salt of L-lysine, not a dipeptide.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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