(2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid

Details

• Internal ID: 057687f0-ff0b-4748-ba9d-edacb284fa99
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: (2S)-2-hydroxy-2-(3-methylsulfanylpropyl)butanedioic acid
• SMILES (Canonical): CSCCCC(CC(=O)O)(C(=O)O)O
• SMILES (Isomeric): CSCCC[C@](CC(=O)O)(C(=O)O)O
• InChI: InChI=1S/C8H14O5S/c1-14-4-2-3-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)/t8-/m0/s1
• InChI Key: WLOKFRZXOVZGIN-QMMMGPOBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₅S
• Molecular Weight: 222.26 g/mol
• Exact Mass: 222.05619472 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.10

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	92.05%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.55%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	90.46%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.74%	99.17%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	86.20%	87.16%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 162822804
• LOTUS: LTS0151259
• wikiData: Q105308125