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83130-01-2 molecular structure
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ethyl 3-{benzyl[(3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl)sulfanyl]amino}propanoate

ChemBase ID: 157226
Molecular Formular: C17H25N3O4S2
Molecular Mass: 399.5281
Monoisotopic Mass: 399.1286483
SMILES and InChIs

SMILES:
CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)O/N=C(/C)\SC
Canonical SMILES:
CCOC(=O)CCN(SN(C(=O)O/N=C(\SC)/C)C)Cc1ccccc1
InChI:
InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3
InChIKey:
GMAUQNJOSOMMHI-UHFFFAOYSA-N

Cite this record

CBID:157226 http://www.chembase.cn/molecule-157226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-{benzyl[(3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl)sulfanyl]amino}propanoate
IUPAC Traditional name
ethyl 3-{benzyl[(3-methyl-6-oxo-5-oxa-2-thia-4,7-diazaoct-3-en-7-yl)sulfanyl]amino}propanoate
Synonyms
Alanycarb
棉铃威
CAS Number
83130-01-2
MDL Number
MFCD00274585
PubChem SID
162251363
PubChem CID
9576091

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32872 external link Add to cart Please log in.
Data Source Data ID
PubChem 9576091 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1208158  LogD (pH = 7.4) 3.1254854 
Log P 3.1255453  Molar Refractivity 104.0186 cm3
Polarizability 41.671673 Å3 Polar Surface Area 71.44 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
RO0965000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-26-50 expand Show data source
Safety Statements
28-36/37-45-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H330-H400 expand Show data source
GHS Precautionary statements
P260-P273-P284-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C17H25N3O4S2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32872 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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