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2899-36-7 molecular structure
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ethyl (2R)-2-amino-4-(methylsulfanyl)butanoate hydrochloride

ChemBase ID: 83999
Molecular Formular: C7H16ClNO2S
Molecular Mass: 213.72544
Monoisotopic Mass: 213.05902744
SMILES and InChIs

SMILES:
O(C(=O)[C@@H](CCSC)N)CC.Cl
Canonical SMILES:
CSCC[C@H](C(=O)OCC)N.Cl
InChI:
InChI=1S/C7H15NO2S.ClH/c1-3-10-7(9)6(8)4-5-11-2;/h6H,3-5,8H2,1-2H3;1H/t6-;/m1./s1
InChIKey:
KPWCQEUBJAIORR-FYZOBXCZSA-N

Cite this record

CBID:83999 http://www.chembase.cn/molecule-83999.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl (2R)-2-amino-4-(methylsulfanyl)butanoate hydrochloride
IUPAC Traditional name
ethyl (2R)-2-amino-4-(methylsulfanyl)butanoate hydrochloride
Synonyms
L-Methionine ethyl ester hydrochloride
(S)-Ethyl 2-amino-4-(methylthio)butanoate hydrochloride
Ethyl D-Methionine hydrochloride
CAS Number
2899-36-7
7512-43-8
MDL Number
MFCD00012508
PubChem SID
162071115
PubChem CID
44717125

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44717125 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2750741  LogD (pH = 7.4) 0.28765944 
Log P 0.57541907  Molar Refractivity 47.1037 cm3
Polarizability 18.982857 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90-92°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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