Methylmalonic acid

Details

• Internal ID: bce84a08-5e44-4fb6-9599-b5c7f498b05f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: 2-methylpropanedioic acid
• SMILES (Canonical): CC(C(=O)O)C(=O)O
• SMILES (Isomeric): CC(C(=O)O)C(=O)O
• InChI: InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
• InChI Key: ZIYVHBGGAOATLY-UHFFFAOYSA-N
• Popularity: 3,854 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₆O₄
• Molecular Weight: 118.09 g/mol
• Exact Mass: 118.02660867 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 0.10

Synonyms

• 516-05-2
• 2-Methylmalonic acid
• 2-Methylpropanedioic acid
• Isosuccinic acid
• methylmalonate
• Propanedioic acid, methyl-
• 1,1-Ethanedicarboxylic acid
• Malonic acid, methyl-
• methylpropanedioic acid
• METHYL MALONIC ACID
• NSC 25201
• CHEBI:30860
• EINECS 208-219-5
• MFCD00002656
• 2-methyl-propanedioic acid
• BRN 1756084
• UNII-8LL8S712J7
• AI3-19472
• 8LL8S712J7
• Methylpropanedioic acid;Methylmalonate
• NSC-25201
• methylpropanedioate
• 1215348-94-9
• 4-02-00-01932 (Beilstein Handbook Reference)
• SMR000857347
• 2-Methylpropanedioicacid
• Isosuccinate
• methyl-Malonate
• 2-Methylmalonate
• 2-Methylmalonicacid
• methyl-Malonic acid
• methyl-Propanedioate
• 2-methyl-malonic acid
• alpha-methylmalonic acid
• methyl-Propanedioic acid
• 1,1-Ethanedicarboxylate
• Methylmalonic acid, 99%
• bmse000398
• WLN: QV1VO1
• SCHEMBL27766
• MLS001335865
• MLS001335866
• GTPL9633
• CHEMBL1232416
• DTXSID00199549
• HMS2230A22
• HMS3869I13
• Propanedioic acid, methyl- (9CI)
• BCP22931
• NSC25201
• STR03479
• AC1639
• BBL027393
• BDBM50038341
• LMFA01170118
• s3683
• STL373471
• PROPANEDIOIC ACID, 2-METHYL-
• AKOS009157181
• CCG-266070
• DB04183
• NCGC00247049-01
• LS-88826
• SY006109
• HY-103395
• CS-0027817
• FT-0655314
• FT-0671897
• M0568
• EN300-53151
• C02170
• Q239598
• 2-Methylmalonic acid 100 microg/mL in Acetonitrile
• Z787653408
• 166A2535-D607-4D47-956D-8FC6A1EA3B08
• InChI=1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8

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	91.62%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.79%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.92%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.48%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.29%	93.56%

Plants that contains it

• Arabidopsis thaliana
• Pogostemon cablin
• Vitis vinifera

Cross-Links

• PubChem: 487
• NPASS: NPC241404
• ChEMBL: CHEMBL1232416
• LOTUS: LTS0005254
• wikiData: Q239598