2,4-Azetidinedicarboxylic acid, 2-methyl-4-(2-methylpropyl)-, (2R,4S)-

Details

• Internal ID: e829be5f-b965-49d3-bd4f-a7b7b5355f5e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (2R,4S)-2-methyl-4-(2-methylpropyl)azetidine-2,4-dicarboxylic acid
• SMILES (Canonical): CC(C)CC1(CC(N1)(C)C(=O)O)C(=O)O
• SMILES (Isomeric): CC(C)C[C@]1(C[C@](N1)(C)C(=O)O)C(=O)O
• InChI: InChI=1S/C10H17NO4/c1-6(2)4-10(8(14)15)5-9(3,11-10)7(12)13/h6,11H,4-5H2,1-3H3,(H,12,13)(H,14,15)/t9-,10+/m1/s1
• InChI Key: DTLNBWQUOUXKIO-ZJUUUORDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇NO₄
• Molecular Weight: 215.25 g/mol
• Exact Mass: 215.11575802 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: -1.40

Synonyms

• 2,4-Azetidinedicarboxylic acid, 2-methyl-4-(2-methylpropyl)-, (2R,4S)-
• DTXSID70458731
• NSC726515
• NSC-726515
• 2-Isobutyl-4-methylazetidine-2,4-dicarboxylic acid(anti)
• (-)-syn-2-isobutyl-4-methylazetidine-2,4-dicarboxylic acid

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	97.05%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.47%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.50%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.27%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.74%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.08%	85.14%
CHEMBL4208	P20618	Proteasome component C5	80.12%	90.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.05%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11206686
• LOTUS: LTS0086167
• wikiData: Q77385582