Trimethyltryptophan

Details

• Internal ID: 36511276-6917-4aef-888f-adc00da68b76
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > D-alpha-amino acids
• IUPAC Name: (2S)-2-amino-3-(1H-indol-3-yl)-2,3-dimethylbutanoic acid
• SMILES (Canonical): CC(C)(C1=CNC2=CC=CC=C21)C(C)(C(=O)O)N
• SMILES (Isomeric): C[C@@](C(=O)O)(C(C)(C)C1=CNC2=CC=CC=C21)N
• InChI: InChI=1S/C14H18N2O2/c1-13(2,14(3,15)12(17)18)10-8-16-11-7-5-4-6-9(10)11/h4-8,16H,15H2,1-3H3,(H,17,18)/t14-/m1/s1
• InChI Key: HIXXWWAPSBAUHL-CQSZACIVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈N₂O₂
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.136827821 g/mol
• Topological Polar Surface Area (TPSA): 79.10 Ų
• XlogP: -0.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.59%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.17%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.43%	94.62%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.15%	94.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.69%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.50%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	81.69%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.57%	99.23%
CHEMBL3384	Q16512	Protein kinase N1	80.03%	80.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.02%	86.33%

Plants that contains it

• Abrus precatorius

Cross-Links

• PubChem: 129685601
• LOTUS: LTS0116443
• wikiData: Q105029093