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1331910-52-1 molecular structure
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methyl (2S)-2-amino-6-[(2-ethoxy-2-oxoethyl)amino](4,4,5,5-2H4)hexanoate

ChemBase ID: 168237
Molecular Formular: C11H22N2O4
Molecular Mass: 246.30338
Monoisotopic Mass: 246.15795719
SMILES and InChIs

SMILES:
C(NCCCC[C@@H](C(=O)OC)N)C(=O)OCC
Canonical SMILES:
CCOC(=O)CNCCCC[C@@H](C(=O)OC)N
InChI:
InChI=1S/C11H22N2O4/c1-3-17-10(14)8-13-7-5-4-6-9(12)11(15)16-2/h9,13H,3-8,12H2,1-2H3/t9-/m0/s1
InChIKey:
FMMIPXHKHVBJOF-VIFPVBQESA-N

Cite this record

CBID:168237 http://www.chembase.cn/molecule-168237.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-amino-6-[(2-ethoxy-2-oxoethyl)amino](4,4,5,5-2H4)hexanoate
IUPAC Traditional name
methyl (2S)-2-amino-6-[(2-ethoxy-2-oxoethyl)amino](4,4,5,5-2H4)hexanoate
Synonyms
N6-(2-Ethoxy-2-oxoethyl)-L-lysine-d4 Methyl Ester
Nε-(Ethoxycarbonylmethyl)-L-lysine-d4 Methyl Ester
CAS Number
1331910-52-1
PubChem SID
162262369
PubChem CID
71316465

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E890507 external link Add to cart
PubChem 71316465 external link
Data Source Data ID Price
TRC
E890507 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316465 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -3.2521186  LogD (pH = 7.4) -0.5311245 
Log P -0.15145223  Molar Refractivity 62.9555 cm3
Polarizability 25.612576 Å3 Polar Surface Area 90.65 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ether expand Show data source
Methanol expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E890507 external link
Labelled Lysine derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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