Hydroxyaspartic acid

Details

• Internal ID: ab23f27d-fe36-4b68-9300-da01f3b04b60
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Aspartic acid and derivatives
• IUPAC Name: (2S)-2-(hydroxyamino)butanedioic acid
• SMILES (Canonical): C(C(C(=O)O)NO)C(=O)O
• SMILES (Isomeric): C([C@@H](C(=O)O)NO)C(=O)O
• InChI: InChI=1S/C4H7NO5/c6-3(7)1-2(5-10)4(8)9/h2,5,10H,1H2,(H,6,7)(H,8,9)/t2-/m0/s1
• InChI Key: YDBVAWZTOAZPTJ-REOHCLBHSA-N
• Popularity: 36 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₇NO₅
• Molecular Weight: 149.10 g/mol
• Exact Mass: 149.03242232 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: -3.80

Synonyms

• 90625-36-8
• (2S)-2-(hydroxyamino)butanedioic acid
• HYDROXYASPARTICACID
• ASPARTIC ACID, HYDROXY-
• N-Hydroxyaspartato(2-)
• SCHEMBL476477
• DTXSID70920266
• AKOS006380602

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	93.64%	90.17%
CHEMBL2581	P07339	Cathepsin D	88.41%	98.95%
CHEMBL3776	Q14790	Caspase-8	87.75%	97.06%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.26%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.83%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	85.46%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.77%	100.00%
CHEMBL2334	P42574	Caspase-3	83.50%	98.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.90%	96.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.57%	81.11%
CHEMBL4040	P28482	MAP kinase ERK2	82.06%	83.82%

Plants that contains it

• Trifolium pratense

Cross-Links

• PubChem: 3033744
• LOTUS: LTS0268578
• wikiData: Q82892944