FL zwitterion

Details

• Internal ID: 147e7cd9-6a19-483e-a1b6-5744262df7d2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-4-methylpentanoate
• SMILES (Canonical): CC(C)CC(C(=O)[O-])NC(=O)C(CC1=CC=CC=C1)[NH3+]
• SMILES (Isomeric): CC(C)C[C@@H](C(=O)[O-])NC(=O)[C@H](CC1=CC=CC=C1)[NH3+]
• InChI: InChI=1S/C15H22N2O3/c1-10(2)8-13(15(19)20)17-14(18)12(16)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1
• InChI Key: RFCVXVPWSPOMFJ-STQMWFEESA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂N₂O₃
• Molecular Weight: 278.35 g/mol
• Exact Mass: 278.16304257 g/mol
• Topological Polar Surface Area (TPSA): 96.90 Ų
• XlogP: -0.50

Synonyms

• Phe-Leu zwitterion
• (2S)-2-{[(2S)-2-azaniumyl-3-phenylpropanoyl]amino}-4-methylpentanoate
• L-Phe-L-Leu zwitterion
• CHEBI:190710
• L-phenylalanyl-L-leucine zwitterion
• (2S)-2-[(2S)-2-ammonio-3-phenylpropanamido]-4-methylpentanoate

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
CHEMBL2581	P07339	Cathepsin D	99.47%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	97.98%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.89%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.96%	93.56%
CHEMBL1255126	O15151	Protein Mdm4	91.02%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.81%	95.56%
CHEMBL3837	P07711	Cathepsin L	89.16%	96.61%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.59%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.87%	99.17%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	81.67%	92.80%
CHEMBL268	P43235	Cathepsin K	81.24%	96.85%
CHEMBL5028	O14672	ADAM10	81.22%	97.50%
CHEMBL4072	P07858	Cathepsin B	81.05%	93.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.94%	95.50%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 7010521
• NPASS: NPC327481
• ChEMBL: CHEMBL37879