(3R)-3-(dimethylamino)-3-phenylpropanoic acid

Details

• Internal ID: 0f98765b-6fc5-4dd1-8472-6cec6a501a1c
• Taxonomy: Phenylpropanoids and polyketides > Phenylpropanoic acids
• IUPAC Name: (3R)-3-(dimethylamino)-3-phenylpropanoic acid
• SMILES (Canonical): CN(C)C(CC(=O)O)C1=CC=CC=C1
• SMILES (Isomeric): CN(C)[C@H](CC(=O)O)C1=CC=CC=C1
• InChI: InChI=1S/C11H15NO2/c1-12(2)10(8-11(13)14)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,14)/t10-/m1/s1
• InChI Key: JTKDHNKYUPVADI-SNVBAGLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₅NO₂
• Molecular Weight: 193.24 g/mol
• Exact Mass: 193.110278721 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: -0.40

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	96.05%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.91%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.79%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.68%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.93%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.11%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.02%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.50%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.16%	96.00%

Plants that contains it

• Taxus cuspidata

Cross-Links

• PubChem: 28743062
• LOTUS: LTS0070896
• wikiData: Q105134820