(2S)-2-Isopropylmalate
PubChem CID: 5280523
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| Compound Synonyms | (2S)-2-Isopropylmalate, 49601-06-1, 2-isopropyl-malic acid, (S)-2-Hydroxy-2-(isopropyl)succinic acid, 3M4XT3P3YC, 3-Carboxy-3-hydroxyisocaproate, EINECS 256-395-7, 2-Isopropylmalic acid, (S)-(+)-, (2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid, UNII-3M4XT3P3YC, (2S)-2-isopropylmalic acid, (2S)-2-hydroxy-2-isopropylsuccinic acid, (2S)-2-isopropyl-2-hydroxy-butanedioic acid, 2-isopropylmalate, 3-carboxy-3-hydroxy-4-methylpentanoate, a-Isopropylmalate, 2-hydroxy-2-isopropylsuccinate, a-Isopropylmalic acid, (2S)-2-hydroxy-2-propan-2-ylbutanedioic acid, SCHEMBL1409965, CHEBI:35128, (S)-(+)-2-Isopropylmalic acid, 2-Isopropyl-2-hydroxybutanedioate, BITYXLXUCSKTJS-ZETCQYMHSA-N, LMFA01170083, 2-Isopropyl-2-hydroxybutanedioic acid, (S)-2-Hydroxy-2-isopropylsuccinic acid, (3S)-3-carboxy-3-hydroxyisocaproic acid, NS00088863, C02504, (3S)-3-carboxy-3-hydroxy-4-methylpentanoic acid, (2S)-2-Hydroxy-2-(1-methylethyl)butanedioic acid, Butanedioic acid, 2-hydroxy-2-(1-methylethyl)-, (S)-, Butanedioic acid, 2-hydroxy-2-(1-methylethyl)-, (2S)- |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 12.0 |
| Description | 2-isopropylmalic acid, also known as (2s)-2-hydroxy-2-isopropylsuccinic acid or (2s)-2-isopropylmalate, is a member of the class of compounds known as hydroxy fatty acids. Hydroxy fatty acids are fatty acids in which the chain bears a hydroxyl group. Thus, 2-isopropylmalic acid is considered to be a fatty acid lipid molecule. 2-isopropylmalic acid is soluble (in water) and a weakly acidic compound (based on its pKa). 2-isopropylmalic acid can be found in a number of food items such as sourdough, garden onion, oat, and bitter gourd, which makes 2-isopropylmalic acid a potential biomarker for the consumption of these food products. 2-isopropylmalic acid can be found primarily in feces, saliva, and urine. 2-isopropylmalic acid exists in all living species, ranging from bacteria to humans. Isopropylmalic acid (isopropylmalate) is an intermediate in the biosynthesis of leucine, synthesized from oxoisovalerate by 2-isopropylmalate synthase and converted into isopropyl-3-oxosuccinate by 3-isopropylmalate dehydrogenase. Two isomers are important, the 2- and 3-isopropyl derivatives, and these are interconverted by isopropylmalate dehydratase . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 198.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-hydroxy-2-propan-2-ylbutanedioic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C7H12O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BITYXLXUCSKTJS-ZETCQYMHSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -0.236 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.741 |
| Compound Name | (2S)-2-Isopropylmalate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 176.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.068 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 176.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5548415999999999 |
| Inchi | InChI=1S/C7H12O5/c1-4(2)7(12,6(10)11)3-5(8)9/h4,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t7-/m0/s1 |
| Smiles | CC(C)[C@@](CC(=O)O)(C(=O)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pogostemon Cablin (Plant) Rel Props:Source_db:cmaup_ingredients