(2R)-2-azaniumyl-3-methoxy-3-oxopropane-1-thiolate

Details

• Internal ID: 696d6445-6e84-4ab0-8349-5e5b088fcec3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
• IUPAC Name: (2R)-2-azaniumyl-3-methoxy-3-oxopropane-1-thiolate
• SMILES (Canonical): COC(=O)C(C[S-])[NH3+]
• SMILES (Isomeric): COC(=O)[C@H](C[S-])[NH3+]
• InChI: InChI=1S/C4H9NO2S/c1-7-4(6)3(5)2-8/h3,8H,2,5H2,1H3/t3-/m0/s1
• InChI Key: MCYHPZGUONZRGO-VKHMYHEASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₉NO₂S
• Molecular Weight: 135.19 g/mol
• Exact Mass: 135.03539970 g/mol
• Topological Polar Surface Area (TPSA): 54.90 Ų
• XlogP: -0.50

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	0.9 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.84%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.34%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.59%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.53%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.32%	100.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.94%	94.00%
CHEMBL2581	P07339	Cathepsin D	80.83%	98.95%

Plants that contains it

• Allium sativum

Cross-Links

• PubChem: 1550140
• NPASS: NPC191136
• ChEMBL: CHEMBL1231844