L-Alanyl-L-alanine

Details

• Internal ID: 9466fadc-b008-45e0-9d53-5b2a31ce261d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid
• SMILES (Canonical): CC(C(=O)NC(C)C(=O)O)N
• SMILES (Isomeric): C[C@@H](C(=O)N[C@@H](C)C(=O)O)N
• InChI: InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
• InChI Key: DEFJQIDDEAULHB-IMJSIDKUSA-N
• Popularity: 799 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂N₂O₃
• Molecular Weight: 160.17 g/mol
• Exact Mass: 160.08479225 g/mol
• Topological Polar Surface Area (TPSA): 92.40 Ų
• XlogP: -3.30

Synonyms

• 1948-31-8
• Ala-ala
• H-Ala-Ala-OH
• Dialanine
• N-L-Alanyl-L-alanine
• Alanyl-alanine
• (S)-2-((S)-2-Aminopropanamido)propanoic acid
• Alanine, alanyl-
• 2392-61-2
• (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoic acid
• Di-L-Alanine
• MFCD00008075
• MY4X7L3WAM
• (2S)-2-[(2S)-2-aminopropanamido]propanoic acid
• CHEMBL17697
• D-Alanine, D-alanyl-, rel-
• 37AOH3N58S
• CHEBI:72816
• L-Alanine, N-L-alanyl-
• D-Alanyl-D-alanine, (+/-)-
• L-Ala-L-Ala
• Alanine, N-L-alanyl-, L-
• .alpha.-Alanylalanine
• 1644661-10-8
• Ala-Ala-OH
• L-Alanine, L-alanyl-
• UNII-MY4X7L3WAM
• (2S)-2-{[(2S)-2-aminopropanoyl]amino}propanoic acid
• AA dipeptide
• NSC-89598
• A-A Dipeptide
• EINECS 217-751-7
• l-Alanine N-l-alanyl
• Alanine Alanine dipeptide
• Alanine-Alanine dipeptide
• bmse000403
• UNII-37AOH3N58S
• SCHEMBL159553
• DTXSID00173127
• BDBM50016695
• L-ALANYL-L-ALANINE [USP-RS]
• NSC 89598
• N-(2-Aminopropanoyl)alanine. (L)-
• AKOS010420276
• AKOS015840020
• CS-W010878
• AS-56749
• D86848
• EN300-865782
• (S)-2-((S)-2-Amino-propionylamino)-propionic acid
• Q27140163
• DF49DD8A-D390-4F75-8C8A-3A07EF07DD48
• L-Alanyl-L-alanine, United States Pharmacopeia (USP) Reference Standard

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	99.53%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.40%	96.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.81%	95.58%
CHEMBL2581	P07339	Cathepsin D	89.45%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.16%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.92%	92.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.51%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	87.97%	90.17%
CHEMBL3308	P55212	Caspase-6	85.24%	97.56%
CHEMBL340	P08684	Cytochrome P450 3A4	81.86%	91.19%
CHEMBL1255126	O15151	Protein Mdm4	81.45%	90.20%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.97%	96.47%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 5484352
• LOTUS: LTS0165392
• wikiData: Q27140163