Molecule

(S)-2-amino-3-(4-methoxy-4-oxobut-2-enamido)propanoic acid

AlkaPlorer ID: AK417169

Synonym: None

IUPAC Name: (2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

Structure

SMILES: COC(=O)/C=C/C(O)=NC[C@H](N)C(=O)O

InChI: InChI=1S/C8H12N2O5/c1-15-7(12)3-2-6(11)10-4-5(9)8(13)14/h2-3,5H,4,9H2,1H3,(H,10,11)(H,13,14)/b3-2+/t5-/m0/s1

InChIKey: IXTGTEFAVXEHRV-HRJJCQLASA-N

Reference

Metabolomics Guides Rational Development of a Simplified Cell Culture Medium for Drug Screening against Trypanosoma brucei

PubChem CID: 25245025

CAS: 96920-07-9

LOTUS: LTS0223733

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Trypanosoma brucei	Trypanosoma	Trypanosomatidae	Trypanosomatida	Kinetoplastea	Euglenozoa	None	Eukaryota

Properties Information

Molecule Weight: 216.193

TPSA？: 122.21

MolLogP？: -0.9159999999999991

Number of H-Donors: 3

Number of H-Acceptors: 5

RingCount: 0

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Bacillus subtilis	Bacillus subtilis	MIC	2000.0	ug.mL-1	10.1016/j.ejmech.2014.12.007
Candida albicans	Candida albicans	MIC	200.0	ug.mL-1	10.1021/acs.jmedchem.0c00748
Candida albicans	Candida albicans	MIC	2000.0	ug.mL-1	10.1016/j.ejmech.2014.12.007
Candida albicans	Candida albicans	MIC80	1024.0	ug.mL-1	10.1016/j.bmcl.2016.06.016
Candida parapsilosis	Candida parapsilosis	MIC	2000.0	ug.mL-1	10.1016/j.ejmech.2014.12.007
Escherichia coli	Escherichia coli	MIC	2000.0	ug.mL-1	10.1016/j.ejmech.2014.12.007
Escherichia coli	Escherichia coli	MIC80	1024.0	ug.mL-1	10.1016/j.bmcl.2016.06.016
Homo sapiens	Glucosamine--fructose-6-phosphate aminotransferase [isomerizing] 1	IC50	400.0	nM	10.1016/j.bmcl.2011.09.009
Nakaseomyces glabratus	Nakaseomyces glabratus	MIC	2000.0	ug.mL-1	10.1016/j.ejmech.2014.12.007
Nakaseomyces glabratus	Nakaseomyces glabratus	MIC80	1024.0	ug.mL-1	10.1016/j.bmcl.2016.06.016
Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	2000.0	ug.mL-1	10.1016/j.ejmech.2014.12.007
Staphylococcus aureus	Staphylococcus aureus	MIC	2000.0	ug.mL-1	10.1016/j.ejmech.2014.12.007
Staphylococcus aureus	Staphylococcus aureus	MIC80	1024.0	ug.mL-1	10.1016/j.bmcl.2016.06.016
Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	2000.0	ug.mL-1	10.1016/j.ejmech.2014.12.007
None	Unchecked	IC50	4.03	ug.mL-1	10.1021/acs.jmedchem.0c00748
None	Unchecked	IC50	4030.0	nM	10.1016/j.bmcl.2016.06.016
None	Unchecked	IC50	4030.0	nM	10.1016/j.ejmech.2014.12.007
None	Unchecked	Ki	100.0	nM	10.1021/acs.jmedchem.0c00748
None	Unchecked	log K	-0.812	None	10.1016/j.ejmech.2014.12.007