3-Amino-2-hydroxy-3-methylbutanoic acid

Details

• Internal ID: 621a03c0-47f1-4419-975f-6196e01caf6f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
• IUPAC Name: 3-amino-2-hydroxy-3-methylbutanoic acid
• SMILES (Canonical): CC(C)(C(C(=O)O)O)N
• SMILES (Isomeric): CC(C)(C(C(=O)O)O)N
• InChI: InChI=1S/C5H11NO3/c1-5(2,6)3(7)4(8)9/h3,7H,6H2,1-2H3,(H,8,9)
• InChI Key: YNEGEPKXRPUBDF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₁NO₃
• Molecular Weight: 133.15 g/mol
• Exact Mass: 133.07389321 g/mol
• Topological Polar Surface Area (TPSA): 83.60 Ų
• XlogP: -3.40

Synonyms

• 62000-66-2
• SCHEMBL8582335
• AKOS006337471
• 3-amino-2-hydroxy-3-methylbutanoicacid
• CS-0344864
• EN300-170745
• F8884-1396

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.51%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.38%	83.82%
CHEMBL2581	P07339	Cathepsin D	88.55%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.26%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.44%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.00%	93.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.43%	92.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 18914831
• LOTUS: LTS0124390
• wikiData: Q105350901