1.0 2016-09-30 23:05:39 UTC 2020-04-22 15:12:36 UTC BMDB0003640 BMDB03640 Beta-Leucine (S)-Homo-beta-val (S)-Homo-b-val (S)-Homo-β-val b-Leucine Β-leucine 3-Amino-4-methylpentanoic acid beta-2-amino-4-Methylvaleric acid L-beta-Leucine (3S)-b-Leucine (3S)-Β-leucine beta-Leucine C6H13NO2 131.1729 131.094628665 (3S)-3-amino-4-methylpentanoic acid β-leucine 5699-54-7 CC(C)[C@@H](N)CC(O)=O InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 GLUJNGJDHCTUJY-YFKPBYRVSA-N belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Beta amino acids and derivatives Amino acids Amino fatty acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Methyl-branched fatty acids Monoalkylamines Monocarboxylic acids and derivatives Organic oxides Organopnictogen compounds Aliphatic acyclic compound Amine Amino acid Amino fatty acid Beta amino acid or derivatives Branched fatty acid Carbonyl group Carboxylic acid Fatty acid Fatty acyl Hydrocarbon derivative Methyl-branched fatty acid Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Primary aliphatic amine Primary amine Aliphatic acyclic compounds beta-leucine Solid logp 0.778 logp -2.14 ALOGPS logs -0.02 ALOGPS logp -1.9 ChemAxon pka_strongest_acidic 4.39 ChemAxon pka_strongest_basic 10.6 ChemAxon iupac (3S)-3-amino-4-methylpentanoic acid ChemAxon average_mass 131.1729 ChemAxon mono_mass 131.094628665 ChemAxon smiles CC(C)[C@@H](N)CC(O)=O ChemAxon formula C6H13NO2 ChemAxon inchi InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 ChemAxon inchikey GLUJNGJDHCTUJY-YFKPBYRVSA-N ChemAxon polar_surface_area 63.32 ChemAxon refractivity 34.12 ChemAxon polarizability 14.07 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 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::CMs 13880 Specdb::CMs 38643 Specdb::CMs 131863 Specdb::CMs 139597 Specdb::NmrTwoD 1915 Specdb::MsIr 2028 Specdb::MsIr 2029 Specdb::MsIr 2030 Specdb::MsMs 2337 Specdb::MsMs 2338 Specdb::MsMs 2339 Specdb::MsMs 5985 Specdb::MsMs 5986 Specdb::MsMs 5987 Specdb::MsMs 5988 Specdb::MsMs 5989 Specdb::MsMs 296617 Specdb::MsMs 296618 Specdb::MsMs 296619 Specdb::MsMs 337948 Specdb::MsMs 337949 Specdb::MsMs 337950 Specdb::MsMs 446450 Specdb::MsMs 446451 Specdb::MsMs 446452 Specdb::MsMs 446453 Specdb::MsMs 446454 Specdb::MsMs 2407499 Specdb::MsMs 2407500 Specdb::MsMs 2407501 Specdb::MsMs 2531163 Specdb::MsMs 2531164 Specdb::MsMs 2531165 Specdb::NmrOneD 1980 Specdb::NmrOneD 28482 Specdb::NmrOneD 28483 Specdb::NmrOneD 28484 Specdb::NmrOneD 28485 Specdb::NmrOneD 28486 Specdb::NmrOneD 28487 Specdb::NmrOneD 28488 Specdb::NmrOneD 28489 Specdb::NmrOneD 28490 Specdb::NmrOneD 28491 Specdb::NmrOneD 28492 Specdb::NmrOneD 28493 Specdb::NmrOneD 28494 Specdb::NmrOneD 28495 Specdb::NmrOneD 28496 Specdb::NmrOneD 28497 Specdb::NmrOneD 28498 Specdb::NmrOneD 28499 Specdb::NmrOneD 28500 Specdb::NmrOneD 28501 FDB023208 439734 C02486 388796 86261 Β-Leucine