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40642-95-3 molecular structure
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ethyl 2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoate

ChemBase ID: 132221
Molecular Formular: C13H16N2O6
Molecular Mass: 296.27594
Monoisotopic Mass: 296.10083624
SMILES and InChIs

SMILES:
CCOC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)C
Canonical SMILES:
CCOC(=O)C(Cc1ccc(c(c1)[N+](=O)[O-])O)NC(=O)C
InChI:
InChI=1S/C13H16N2O6/c1-3-21-13(18)10(14-8(2)16)6-9-4-5-12(17)11(7-9)15(19)20/h4-5,7,10,17H,3,6H2,1-2H3,(H,14,16)
InChIKey:
VFDMIQARHVLPBK-UHFFFAOYSA-N

Cite this record

CBID:132221 http://www.chembase.cn/molecule-132221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoate
IUPAC Traditional name
ethyl 2-acetamido-3-(4-hydroxy-3-nitrophenyl)propanoate
Synonyms
N-Acetyl-L-3-nitrotyrosine ethyl ester
CAS Number
40642-95-3
MDL Number
MFCD00057592
PubChem SID
162226498
24890678
PubChem CID
4168453

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 4168453 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3944287  H Acceptors
H Donor LogD (pH = 5.5) 0.983976 
LogD (pH = 7.4) 0.02836818  Log P 1.0355825 
Molar Refractivity 73.3834 cm3 Polarizability 27.814013 Å3
Polar Surface Area 121.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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