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16115-68-7 molecular structure
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1,4-diethyl (2S)-2-aminobutanedioate hydrochloride

ChemBase ID: 103032
Molecular Formular: C8H16ClNO4
Molecular Mass: 225.66994
Monoisotopic Mass: 225.07678568
SMILES and InChIs

SMILES:
Cl.CCOC(=O)C[C@H](N)C(=O)OCC
Canonical SMILES:
CCOC(=O)C[C@@H](C(=O)OCC)N.Cl
InChI:
InChI=1S/C8H15NO4.ClH/c1-3-12-7(10)5-6(9)8(11)13-4-2;/h6H,3-5,9H2,1-2H3;1H/t6-;/m0./s1
InChIKey:
AJOXZAAREAYBQR-RGMNGODLSA-N

Cite this record

CBID:103032 http://www.chembase.cn/molecule-103032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-diethyl (2S)-2-aminobutanedioate hydrochloride
IUPAC Traditional name
1,4-diethyl (2S)-2-aminobutanedioate hydrochloride
Synonyms
L-ASPARTIC ACID DIETHYL ESTER HYDROCHLORIDE
CAS Number
16115-68-7
MDL Number
MFCD00038910
PubChem SID
162090689
PubChem CID
12416466

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12416466 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2244718  LogD (pH = 7.4) -0.2631847 
Log P -0.2151192  Molar Refractivity 45.5681 cm3
Polarizability 18.597557 Å3 Polar Surface Area 78.62 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
MSDS Link
Download expand Show data source
Purity
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02150404 external link
Hydrochloride
Crystalline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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