1.0 2016-09-30 22:51:02 UTC 2020-04-22 15:09:42 UTC BMDB0002087 BMDB02087 Isovalerylsarcosine (3-Methylbutanoyl)sarcosine Isopentanoylsarcosine N-(3-Methylbutanoyl)sarcosine N-Isopentanoylsarcosine N-Isovalerylsarcosine Isovalerylsarcosine C8H15NO3 173.2096 173.105193351 2-(N,3-dimethylbutanamido)acetic acid isovalerylsarcosine 88127-29-1 CC(C)CC(=O)N(C)CC(O)=O InChI=1S/C8H15NO3/c1-6(2)4-7(10)9(3)5-8(11)12/h6H,4-5H2,1-3H3,(H,11,12) GPFSWCRCPHKNBU-UHFFFAOYSA-N belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-alpha amino acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives N-acyl amines Organic oxides Organonitrogen compounds Organopnictogen compounds Tertiary carboxylic acid amides Aliphatic acyclic compound Carbonyl group Carboxamide group Carboxylic acid Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-alpha-amino acid N-acyl-amine Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Tertiary carboxylic acid amide Aliphatic acyclic compounds Solid logp 0.44 ALOGPS logs -0.80 ALOGPS logp 0.33 ChemAxon pka_strongest_acidic 4.25 ChemAxon pka_strongest_basic -0.86 ChemAxon iupac 2-(N,3-dimethylbutanamido)acetic acid ChemAxon average_mass 173.2096 ChemAxon mono_mass 173.105193351 ChemAxon smiles CC(C)CC(=O)N(C)CC(O)=O ChemAxon formula C8H15NO3 ChemAxon inchi InChI=1S/C8H15NO3/c1-6(2)4-7(10)9(3)5-8(11)12/h6H,4-5H2,1-3H3,(H,11,12) ChemAxon inchikey GPFSWCRCPHKNBU-UHFFFAOYSA-N ChemAxon polar_surface_area 57.61 ChemAxon refractivity 44.12 ChemAxon polarizability 17.99 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 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 1598 Specdb::MsIr 1599 Specdb::MsIr 1600 Specdb::CMs 9534 Specdb::CMs 38259 Specdb::CMs 132880 Specdb::CMs 140614 Specdb::NmrOneD 109278 Specdb::NmrOneD 109279 Specdb::NmrOneD 109280 Specdb::NmrOneD 109281 Specdb::NmrOneD 109282 Specdb::NmrOneD 109283 Specdb::NmrOneD 109284 Specdb::NmrOneD 109285 Specdb::NmrOneD 109286 Specdb::NmrOneD 109287 Specdb::NmrOneD 109288 Specdb::NmrOneD 109289 Specdb::NmrOneD 109290 Specdb::NmrOneD 109291 Specdb::NmrOneD 109292 Specdb::NmrOneD 109293 Specdb::NmrOneD 109294 Specdb::NmrOneD 109295 Specdb::NmrOneD 109296 Specdb::NmrOneD 109297 Specdb::MsMs 287035 Specdb::MsMs 287036 Specdb::MsMs 287037 Specdb::MsMs 325789 Specdb::MsMs 325790 Specdb::MsMs 325791 Specdb::MsMs 2811851 Specdb::MsMs 2811852 Specdb::MsMs 2811853 Specdb::MsMs 2896428 Specdb::MsMs 2896429 Specdb::MsMs 2896430 FDB022838 121068 137394 136917 6480