2-Amino-3-hydroxy-4-methylpentanedioic acid

Details

• Internal ID: 092a8fb9-885d-4014-9bd6-d56edf05a0e9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 2-amino-3-hydroxy-4-methylpentanedioic acid
• SMILES (Canonical): CC(C(C(C(=O)O)N)O)C(=O)O
• SMILES (Isomeric): CC(C(C(C(=O)O)N)O)C(=O)O
• InChI: InChI=1S/C6H11NO5/c1-2(5(9)10)4(8)3(7)6(11)12/h2-4,8H,7H2,1H3,(H,9,10)(H,11,12)
• InChI Key: KGABBVATCBBLQD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁NO₅
• Molecular Weight: 177.16 g/mol
• Exact Mass: 177.06372245 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: -3.90

Synonyms

• SCHEMBL1512907

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
CHEMBL4040	P28482	MAP kinase ERK2	97.06%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.90%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.83%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.97%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.61%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.88%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.73%	85.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.49%	96.47%

Plants that contains it

• Gymnocladus dioicus

Cross-Links

• PubChem: 71437161
• LOTUS: LTS0154026
• wikiData: Q105140643