(2R)-2-amino-3-[(R)-[(E)-but-1-enyl]sulfinyl]propanoic acid

Details

• Internal ID: e01d0de3-928d-483e-be1f-8579082782cc
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (2R)-2-amino-3-[(R)-[(E)-but-1-enyl]sulfinyl]propanoic acid
• SMILES (Canonical): CCC=CS(=O)CC(C(=O)O)N
• SMILES (Isomeric): CC/C=C/[S@](=O)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C7H13NO3S/c1-2-3-4-12(11)5-6(8)7(9)10/h3-4,6H,2,5,8H2,1H3,(H,9,10)/b4-3+/t6-,12-/m0/s1
• InChI Key: SNXJMSVHWSIWAN-SIVQAIHOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃NO₃S
• Molecular Weight: 191.25 g/mol
• Exact Mass: 191.06161445 g/mol
• Topological Polar Surface Area (TPSA): 99.60 Ų
• XlogP: -3.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.54%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.69%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.18%	96.95%
CHEMBL4040	P28482	MAP kinase ERK2	88.51%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.81%	99.17%
CHEMBL2581	P07339	Cathepsin D	85.52%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.05%	100.00%
CHEMBL236	P41143	Delta opioid receptor	84.35%	99.35%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.40%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	82.50%	90.17%

Plants that contains it

• Allium siculum

Cross-Links

• PubChem: 162891293
• LOTUS: LTS0160403
• wikiData: Q105256739