CID 13855373

Details

• Internal ID: 5fbbbf05-4c40-4d85-8cfd-a1c045467e66
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
• IUPAC Name: [(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
• SMILES (Canonical): CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
• SMILES (Isomeric): CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
• InChI: InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25+/m0/s1
• InChI Key: VZPAURMDJZOGHU-LOSJGSFVSA-N
• Popularity: 21 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₈N₂O₄
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.20490738 g/mol
• Topological Polar Surface Area (TPSA): 84.50 Ų
• XlogP: 4.40

Synonyms

• [(2S)-2-[[(2R)-2-Benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate

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
CHEMBL221	P23219	Cyclooxygenase-1	98.96%	90.17%
CHEMBL2581	P07339	Cathepsin D	98.21%	98.95%
CHEMBL3837	P07711	Cathepsin L	93.65%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.34%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	90.66%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.14%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.19%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.11%	95.56%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	85.94%	96.67%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.50%	95.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.26%	100.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	84.79%	89.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.82%	97.21%
CHEMBL2327	P21452	Neurokinin 2 receptor	82.67%	98.89%
CHEMBL2535	P11166	Glucose transporter	82.51%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	82.01%	94.73%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.76%	87.67%

Plants that contains it

• Croton hieronymi
• Orthosiphon aristatus var. aristatus
• Pierreodendron kerstingii
• Spiraea formosana
• Tribulus terrestris

Cross-Links

• PubChem: 13855373
• LOTUS: LTS0080175
• wikiData: Q105299903