1.0 2016-09-30 22:30:05 UTC 2020-04-22 15:03:24 UTC BMDB0000402 BMDB00402 2-Isopropylmalic acid (2S)-2-Hydroxy-2-isopropylsuccinic acid (2S)-2-Isopropylmalate (3S)-3-Carboxy-3-hydroxy-4-methylpentanoic acid (3S)-3-Carboxy-3-hydroxyisocaproic acid (S)-2-Hydroxy-2-(isopropyl)succinic acid 3-Carboxy-3-hydroxy-4-methylpentanoate 3-Carboxy-3-hydroxyisocaproate (2S)-2-Hydroxy-2-isopropylsuccinate (2S)-2-Isopropylmalic acid (3S)-3-Carboxy-3-hydroxy-4-methylpentanoate (3S)-3-Carboxy-3-hydroxyisocaproate (S)-2-Hydroxy-2-(isopropyl)succinate 3-Carboxy-3-hydroxy-4-methylpentanoic acid 3-Carboxy-3-hydroxyisocaproic acid 2-Isopropylmalate 2-Hydroxy-2-isopropylsuccinate 2-Hydroxy-2-isopropylsuccinic acid 2-Isopropyl-2-hydroxybutanedioate 2-Isopropyl-2-hydroxybutanedioic acid 2-Isopropyl-malic acid a-Isopropylmalate a-Isopropylmalic acid alpha-Isopropylmalate alpha-Isopropylmalic acid (2S)-2-Hydroxy-2-(1-methylethyl)butanedioic acid (2S)-2-Hydroxy-2-(propan-2-yl)butanedioic acid (S)-(+)-2-Isopropylmalic acid 2-Hydroxy-2-(1-methylethyl)butanedioic acid Α-isopropylmalate Α-isopropylmalic acid 2-Isopropylmalic acid C7H12O5 176.1672 176.068473494 (2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid 2-isopropyl-malic acid 49601-06-1 CC(C)[C@@](O)(CC(O)=O)C(O)=O 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 BITYXLXUCSKTJS-ZETCQYMHSA-N belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Hydroxy fatty acids Alpha hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Methyl-branched fatty acids Organic oxides Short-chain hydroxy acids and derivatives Tertiary alcohols Alcohol Aliphatic acyclic compound Alpha-hydroxy acid Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Hydroxy acid Hydroxy fatty acid Methyl-branched fatty acid Organic oxide Organic oxygen compound Organooxygen compound Short-chain hydroxy acid Tertiary alcohol Aliphatic acyclic compounds 2-isopropylmalic acid Dicarboxylic acids Solid melting_point 144 - 146 °C logp -0.29 ALOGPS logs 0.01 ALOGPS logp 0.21 ChemAxon pka_strongest_acidic 3.63 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2S)-2-hydroxy-2-(propan-2-yl)butanedioic acid ChemAxon average_mass 176.1672 ChemAxon mono_mass 176.068473494 ChemAxon smiles CC(C)[C@@](O)(CC(O)=O)C(O)=O ChemAxon formula C7H12O5 ChemAxon 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 ChemAxon inchikey BITYXLXUCSKTJS-ZETCQYMHSA-N ChemAxon polar_surface_area 94.83 ChemAxon refractivity 38.58 ChemAxon polarizability 16.37 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 481 Specdb::MsIr 482 Specdb::MsIr 483 Specdb::NmrTwoD 1299 Specdb::CMs 2903 Specdb::CMs 37502 Specdb::CMs 151413 Specdb::CMs 1060692 Specdb::CMs 1060694 Specdb::CMs 1060695 Specdb::CMs 1060697 Specdb::CMs 1060699 Specdb::CMs 1060701 Specdb::CMs 1060703 Specdb::CMs 1060704 Specdb::CMs 1060706 Specdb::CMs 1060708 Specdb::CMs 1060710 Specdb::CMs 1060712 Specdb::CMs 1060714 Specdb::MsMs 609 Specdb::MsMs 610 Specdb::MsMs 611 Specdb::MsMs 179085 Specdb::MsMs 179086 Specdb::MsMs 179087 Specdb::MsMs 181410 Specdb::MsMs 181411 Specdb::MsMs 181412 Specdb::MsMs 2255126 Specdb::MsMs 2255436 Specdb::MsMs 2257079 Specdb::MsMs 2257527 Specdb::MsMs 2259078 Specdb::MsMs 2259470 Specdb::MsMs 2459287 Specdb::MsMs 2459288 Specdb::MsMs 2459289 Specdb::MsMs 2475479 Specdb::MsMs 2475480 Specdb::MsMs 2475481 Specdb::NmrOneD 1356 Specdb::NmrOneD 143730 Specdb::NmrOneD 143731 Specdb::NmrOneD 143732 Specdb::NmrOneD 143733 Specdb::NmrOneD 143734 Specdb::NmrOneD 143735 Specdb::NmrOneD 143736 Specdb::NmrOneD 143737 Specdb::NmrOneD 143738 Specdb::NmrOneD 143739 Specdb::NmrOneD 143740 Specdb::NmrOneD 143741 Specdb::NmrOneD 143742 Specdb::NmrOneD 143743 Specdb::NmrOneD 143744 Specdb::NmrOneD 143745 Specdb::NmrOneD 143746 Specdb::NmrOneD 143747 Specdb::NmrOneD 143748 Specdb::NmrOneD 143749 C02504 FDB011983 5280523 4444155 35128 C00019690 3-CARBOXY-3-HYDROXY-ISOCAPROATE Isopropylmalic acid 339 Schloss J V; Magolda R; Emptage M Synthesis of alpha-isopropylmalate, beta-isopropylmalate, and dimethylcitraconate. Methods in enzymology (1988), 166 92-6.