1.0 2016-09-30 22:36:16 UTC 2020-05-11 20:37:54 UTC BMDB0000766 BMDB00766 N-Acetyl-L-alanine (S)-2-(Acetylamino)propanoic acid 2-Acetamidopropionic acid Ac-ala-OH Acetylalanine L-N-Acetylalanine N-Acetyl-L-alpha-alanine N-Acetyl-S-alanine N-Acetylalanine (S)-2-(Acetylamino)propanoate 2-Acetamidopropionate N-Acetyl-L-a-alanine N-Acetyl-L-α-alanine (S)-(-)-N-Acetylalanine (S)-N-Acetylalanine Acetyl-L-alanine N-Acetyl-(S)-alanine C5H9NO3 131.1299 131.058243159 (2S)-2-acetamidopropanoic acid N-acetylalanine 97-69-8 C[C@H](NC(C)=O)C(O)=O InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 KTHDTJVBEPMMGL-VKHMYHEASA-N belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N-acyl-L-alpha-amino acids Acetamides Alanine and derivatives Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Secondary carboxylic acid amides Acetamide Alanine or derivatives Aliphatic acyclic compound Carbonyl group Carboxamide group Carboxylic acid Hydrocarbon derivative Monocarboxylic acid or derivatives N-acyl-l-alpha-amino acid Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Secondary carboxylic acid amide Aliphatic acyclic compounds L-alanine derivative N-acetyl-L-amino acid Solid logp -0.53 ALOGPS logs -0.48 ALOGPS logp -0.76 ChemAxon pka_strongest_acidic 3.89 ChemAxon pka_strongest_basic -2 ChemAxon iupac (2S)-2-acetamidopropanoic acid ChemAxon average_mass 131.1299 ChemAxon mono_mass 131.058243159 ChemAxon smiles C[C@H](NC(C)=O)C(O)=O ChemAxon formula C5H9NO3 ChemAxon inchi InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 ChemAxon inchikey KTHDTJVBEPMMGL-VKHMYHEASA-N ChemAxon polar_surface_area 66.4 ChemAxon refractivity 29.94 ChemAxon polarizability 12.5 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 2 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::NmrTwoD 1039 Specdb::NmrTwoD 1478 Specdb::MsIr 849 Specdb::MsIr 850 Specdb::MsIr 851 Specdb::CMs 1010 Specdb::CMs 3316 Specdb::CMs 31226 Specdb::CMs 37753 Specdb::CMs 130680 Specdb::CMs 138414 Specdb::CMs 1074984 Specdb::CMs 1074985 Specdb::CMs 1074987 Specdb::MsMs 1104 Specdb::MsMs 1105 Specdb::MsMs 1106 Specdb::MsMs 179901 Specdb::MsMs 179902 Specdb::MsMs 179903 Specdb::MsMs 182235 Specdb::MsMs 182236 Specdb::MsMs 182237 Specdb::MsMs 438686 Specdb::MsMs 2228756 Specdb::MsMs 2230707 Specdb::MsMs 2242194 Specdb::MsMs 2243651 Specdb::MsMs 2252466 Specdb::MsMs 2254037 Specdb::MsMs 2254476 Specdb::MsMs 2256076 Specdb::MsMs 2256435 Specdb::MsMs 2258175 Specdb::MsMs 2258453 Specdb::MsMs 2260109 Specdb::MsMs 2409208 Specdb::MsMs 2409209 Specdb::MsMs 2409210 Specdb::NmrOneD 1270 Specdb::NmrOneD 1532 Specdb::NmrOneD 145270 Specdb::NmrOneD 145271 Specdb::NmrOneD 145272 Specdb::NmrOneD 145273 Specdb::NmrOneD 145274 Specdb::NmrOneD 145275 Specdb::NmrOneD 145276 Specdb::NmrOneD 145277 Specdb::NmrOneD 145278 Specdb::NmrOneD 145279 Specdb::NmrOneD 145280 Specdb::NmrOneD 145281 Specdb::NmrOneD 145282 Specdb::NmrOneD 145283 Specdb::NmrOneD 145284 Specdb::NmrOneD 145285 Specdb::NmrOneD 145286 Specdb::NmrOneD 145287 Specdb::NmrOneD 145288 Specdb::NmrOneD 145289 Specdb::NmrOneD 166455 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 FDB022231 DB02518 79449 40992 88064 5733 Vanzura, Jiri; Kasafirek, Evzen; Hrabalek, Alexandr; Vinsova, Jarmila; Krepelka, Jiri. Process for preparing highly pure N-acetyl-L- or -D-alanine. Czech. (1989), 4 pp.