1.0 2010-04-08 22:10:00 UTC 2019-11-26 03:06:14 UTC FDB012126 (3xi,6xi)-Cyclo(alanylvalyl) Isolated from roasted cocoa. (3xi,6xi)-Cyclo(alanylvalyl) is found in cocoa and cocoa products. C8H14N2O2 170.209 170.105527702 3-methyl-6-(propan-2-yl)piperazine-2,5-dione 3-isopropyl-6-methylpiperazine-2,5-dione CC(C)C1NC(=O)C(C)NC1=O InChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11) ORLDMMKUTCCBSM-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. Alpha amino acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aliphatic heteromonocyclic compounds 2,5-dioxopiperazines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Lactams Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides 1,4-diazinane 2,5-dioxopiperazine Aliphatic heteromonocyclic compound Alpha-amino acid or derivatives Azacycle Carbonyl group Carboxamide group Dioxopiperazine Hydrocarbon derivative Lactam Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Piperazine Secondary carboxylic acid amide logp -0.27 ALOGPS logs -0.82 ALOGPS solubility 2.60e+01 g/l ALOGPS logp -0.19 ChemAxon pka_strongest_acidic 11.14 ChemAxon pka_strongest_basic -3.8 ChemAxon iupac 3-methyl-6-(propan-2-yl)piperazine-2,5-dione ChemAxon average_mass 170.209 ChemAxon mono_mass 170.105527702 ChemAxon smiles CC(C)C1NC(=O)C(C)NC1=O ChemAxon formula C8H14N2O2 ChemAxon inchi InChI=1S/C8H14N2O2/c1-4(2)6-8(12)9-5(3)7(11)10-6/h4-6H,1-3H3,(H,9,12)(H,10,11) ChemAxon inchikey ORLDMMKUTCCBSM-UHFFFAOYSA-N ChemAxon polar_surface_area 58.2 ChemAxon refractivity 43.59 ChemAxon polarizability 17.69 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 123698 Specdb::NmrOneD 123699 Specdb::NmrOneD 123700 Specdb::NmrOneD 123701 Specdb::NmrOneD 123702 Specdb::NmrOneD 123703 Specdb::NmrOneD 123704 Specdb::NmrOneD 123705 Specdb::NmrOneD 123706 Specdb::NmrOneD 123707 Specdb::NmrOneD 123708 Specdb::NmrOneD 123709 Specdb::NmrOneD 123710 Specdb::NmrOneD 123711 Specdb::NmrOneD 123712 Specdb::NmrOneD 123713 Specdb::NmrOneD 123714 Specdb::NmrOneD 123715 Specdb::NmrOneD 123716 Specdb::NmrOneD 123717 Specdb::CMs 19285 Specdb::CMs 26772 Specdb::CMs 28432 Specdb::CMs 28825 Specdb::CMs 101450 Specdb::CMs 101451 Specdb::CMs 101452 Specdb::CMs 169430 Specdb::MsMs 105561 Specdb::MsMs 105562 Specdb::MsMs 105563 Specdb::MsMs 172080 Specdb::MsMs 172081 Specdb::MsMs 172082 Specdb::MsMs 2317673 Specdb::MsMs 2317674 Specdb::MsMs 2317675 Specdb::MsMs 2617694 Specdb::MsMs 2617695 Specdb::MsMs 2617696 HMDB33926 #<Reference:0x000055ce320568c8> Cocoa and cocoa products Unknown generic Cocoa bean Type 1 specific Theobroma cacao 3641