2-[(2-Hydroxy-3-methylbutanoyl)-methylamino]-3-phenylpropanoic acid

Details

• Internal ID: 36bb0cd6-b551-40bc-a1cd-edf0f0d68b64
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
• IUPAC Name: 2-[(2-hydroxy-3-methylbutanoyl)-methylamino]-3-phenylpropanoic acid
• SMILES (Canonical): CC(C)C(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)O
• SMILES (Isomeric): CC(C)C(C(=O)N(C)C(CC1=CC=CC=C1)C(=O)O)O
• InChI: InChI=1S/C15H21NO4/c1-10(2)13(17)14(18)16(3)12(15(19)20)9-11-7-5-4-6-8-11/h4-8,10,12-13,17H,9H2,1-3H3,(H,19,20)
• InChI Key: AFSFYXHJJVYLOJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁NO₄
• Molecular Weight: 279.33 g/mol
• Exact Mass: 279.14705815 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.00

Synonyms

There are no found synonyms.

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	99.07%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	96.53%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.69%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.85%	94.73%
CHEMBL1255126	O15151	Protein Mdm4	86.14%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.93%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.53%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.22%	95.50%

Plants that contains it

• Micromeles japonica

Cross-Links

• PubChem: 72761235
• LOTUS: LTS0136616
• wikiData: Q103816080