Ala-ile

Details

• Internal ID: f0656cb4-a358-4583-a65f-923f158a2d4e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid
• SMILES (Canonical): CCC(C)C(C(=O)O)NC(=O)C(C)N
• SMILES (Isomeric): CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](C)N
• InChI: InChI=1S/C9H18N2O3/c1-4-5(2)7(9(13)14)11-8(12)6(3)10/h5-7H,4,10H2,1-3H3,(H,11,12)(H,13,14)/t5-,6-,7-/m0/s1
• InChI Key: ZSOICJZJSRWNHX-ACZMJKKPSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₈N₂O₃
• Molecular Weight: 202.25 g/mol
• Exact Mass: 202.13174244 g/mol
• Topological Polar Surface Area (TPSA): 92.40 Ų
• XlogP: -2.60

Synonyms

• L-alanyl-L-isoleucine
• 29727-65-9
• H-Ala-Ile-OH
• alanylisoleucine
• L-Isoleucine, L-alanyl-
• CHEBI:73805
• (2S,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylpentanoic acid
• alanyl-isoleucine
• (2S,3S)-2-[(2S)-2-AMINOPROPANAMIDO]-3-METHYLPENTANOIC ACID
• AI dipeptide
• A-I Dipeptide
• L-Ala-L-Ile
• Alanine Isoleucine dipeptide
• Alanine-Isoleucine dipeptide
• SCHEMBL934499
• CHEMBL1221665
• ZSOICJZJSRWNHX-ACZMJKKPSA-N
• MFCD00025552
• AKOS010419877
• Q27144121
• (2S,3S)-2-((S)-2-Aminopropanamido)-3-methylpentanoic 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	99.10%	83.82%
CHEMBL2581	P07339	Cathepsin D	94.63%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.60%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.54%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.47%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.62%	96.95%
CHEMBL2514	O95665	Neurotensin receptor 2	86.80%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.06%	97.21%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.62%	95.58%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.56%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	85.46%	90.17%
CHEMBL3308	P55212	Caspase-6	85.07%	97.56%
CHEMBL4072	P07858	Cathepsin B	84.96%	93.67%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.73%	89.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.70%	96.47%
CHEMBL3776	Q14790	Caspase-8	80.40%	97.06%
CHEMBL340	P08684	Cytochrome P450 3A4	80.02%	91.19%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 7408079
• LOTUS: LTS0095083
• wikiData: Q27144121