(R)-Diethyl 2-hydroxysuccinate

Details

• Internal ID: 4ed9da2d-5877-42db-a4c6-5703d236af8d
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
• IUPAC Name: diethyl (2R)-2-hydroxybutanedioate
• SMILES (Canonical): CCOC(=O)CC(C(=O)OCC)O
• SMILES (Isomeric): CCOC(=O)C[C@H](C(=O)OCC)O
• InChI: InChI=1S/C8H14O5/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6,9H,3-5H2,1-2H3/t6-/m1/s1
• InChI Key: VKNUORWMCINMRB-ZCFIWIBFSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₅
• Molecular Weight: 190.19 g/mol
• Exact Mass: 190.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.10

Synonyms

• (R)-Diethyl 2-hydroxysuccinate
• D-(+)-Malic Acid Diethyl Ester
• Diethyl D-(+)-Malate
• diethyl (2R)-2-hydroxybutanedioate
• Butanedioic acid, hydroxy-, diethyl ester, (R)-
• AI3-01727
• MFCD02093483
• (r)-diethyl malate
• Butanedioic acid, hydroxy-, diethyl ester, (2R)-
• SCHEMBL4388130
• C8H14O5
• DTXSID90226474
• D-(+)-Apple Acid Diethyl Ester
• AKOS022185975
• CS-W015897
• DS-6572
• M1351
• D81853
• 1,4-DIETHYL (2R)-2-HYDROXYBUTANEDIOATE
• EN300-7422260
• A865665

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
CHEMBL4040	P28482	MAP kinase ERK2	96.15%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.20%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.91%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.88%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.25%	99.17%
CHEMBL2581	P07339	Cathepsin D	81.75%	98.95%

Plants that contains it

• Diospyros maritima

Cross-Links

• PubChem: 1715086
• LOTUS: LTS0069883
• wikiData: Q72488109