Val-Ala

Details

• Internal ID: b52e272e-9834-471d-8778-3425fc8fd407
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoic acid
• SMILES (Canonical): CC(C)C(C(=O)NC(C)C(=O)O)N
• SMILES (Isomeric): C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)N
• InChI: InChI=1S/C8H16N2O3/c1-4(2)6(9)7(11)10-5(3)8(12)13/h4-6H,9H2,1-3H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
• InChI Key: HSRXSKHRSXRCFC-WDSKDSINSA-N
• Popularity: 39 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆N₂O₃
• Molecular Weight: 188.22 g/mol
• Exact Mass: 188.11609238 g/mol
• Topological Polar Surface Area (TPSA): 92.40 Ų
• XlogP: -3.80

Synonyms

• 27493-61-4
• (S)-2-((S)-2-Amino-3-methylbutanamido)propanoic acid
• L-valyl-L-alanine
• Valylalanine
• Val-Ala
• Valyl-Alanine
• (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoic acid
• CHEBI:75008
• L-Val-L-Ala
• Val-Ala-OH
• Alanine, N-L-valyl-
• VA dipeptide
• V-A Dipeptide
• L-Alanine,l-valyl-
• Valine Alanine dipeptide
• Valine-Alanine dipeptide
• Valyl-alanineValyl-alanine
• H-Val-Ala-OH, AldrichCPR
• CHEMBL55523
• SCHEMBL1711406
• DTXSID60426328
• HSRXSKHRSXRCFC-WDSKDSINSA-N
• MFCD00020397
• AKOS010420475
• CS-W007035
• DS-4133
• HY-W007035
• BP-27957
• A876911
• J-016790
• Q27145065
• (S)-2-((S)-2-Amino-3-methylbutanamido)propanoic acid (H-L-Val-L-Ala-OH)

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	99.50%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.57%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.01%	93.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.89%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.06%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.29%	90.17%
CHEMBL3308	P55212	Caspase-6	86.36%	97.56%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	84.10%	92.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.00%	96.47%
CHEMBL1255126	O15151	Protein Mdm4	80.68%	90.20%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.65%	89.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6992638
• LOTUS: LTS0088599
• wikiData: Q27145065