Molecule

Aspartic acid; (±)-form, N-Ac

AlkaPlorer ID: AK289406

Synonym: None

IUPAC Name: 2-acetamidobutanedioate

SMILES: CC(=O)NC(CC(=O)[O-])C(=O)[O-]

InChI: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/p-2

InChIKey: OTCCIMWXFLJLIA-UHFFFAOYSA-L

PubChem CID: 4217221

CAS: 997-55-7

COCONUT: CNP0142168.3

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Rattus norvegicus	Rattus	Muridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota
Homo sapiens	Homo	Hominidae	Primates	Mammalia	Chordata	Metazoa	Eukaryota
Mus musculus	Mus	Muridae	Rodentia	Mammalia	Chordata	Metazoa	Eukaryota

Molecule Weight: 173.12399999999997

TPSA？: 109.36

MolLogP？: -3.618999999999999

Number of H-Donors: 1

Number of H-Acceptors: 5

RingCount: 0

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	78 kDa glucose-regulated protein	Potency	15848.9	nM	None
Homo sapiens	Breast cancer type 1 susceptibility protein	Potency	501.2	nM	None
Homo sapiens	Bromodomain adjacent to zinc finger domain protein 2B	Potency	89125.1	nM	None
Homo sapiens	DNA-(apurinic or apyrimidinic site) lyase	Potency	84367.9	nM	None
Homo sapiens	Lysine-specific demethylase 4A	Potency	89125.1	nM	None
Homo sapiens	Nuclear factor erythroid 2-related factor 2	Potency	29092.9	nM	None
Mus musculus	Solute carrier family 22 member 20	Ki	27542287.03	nM	10.1074/jbc.m703467200
Mus musculus	Solute carrier family 22 member 20	Ki	27800000.0	nM	10.1074/jbc.m703467200
Mus musculus	Solute carrier family 22 member 6	Ki	831763.77	nM	10.1074/jbc.m703467200
Mus musculus	Solute carrier family 22 member 6	Ki	840000.0	nM	10.1074/jbc.m703467200
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	19952.62	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	20000.0	nM	10.6019/CHEMBL4651402
None	Unchecked	Ratio pKi	-1.52	None	10.1074/jbc.m703467200