447083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 8 8 8 8 9 9 10 10 11 12 14 14 14 7 11 13 24 13 15 25 15 10 19 20 12 9 10 16 17 11 12 13 18 14 15 21 22 23 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 10 6 8 13 18 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 5.5929 6.8249 5.0929 2.5896 3.1249 6.8249 4.5929 5.0929 5.0929 5.9589 5.9019 4.2839 5.9589 6.853 3.3328 4.8808 4.4823 6.4958 7.3619 6.8249 7.0445 7.4426 6.6614 6.8249 2 -2.5794 1.9594 1.9594 -1.9885 -0.3412 -0.0406 -2.5794 -0.0406 -1.0406 0.4594 -1.6284 -1.6284 1.4594 -1.3194 -1.3194 0.542 -0.1482 0.7694 0.2694 -0.6606 -1.909 -1.1278 -0.7297 2.5794 -1.7969 8 8 8 8 8 5 1 1 7 9 9 10 7 11 12 11 12 6 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 270 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733800000000000000000000000000000160000000000000000000000000018000001E00140800000C2CC19E04028C90500200A90384F04A048000002620002018A1A44C5A02261A00949380518066D019085943FF7F057E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2S)-2-amino-2-carboxy-ethyl]-5-methyl-isoxazole-3-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-3-isoxazolecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2<I>S</I>)-2-amino-2-carboxyethyl]-5-methyl-1,2-oxazole-3-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-1,2-oxazole-3-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-5-methyl-1,2-oxazole-3-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[(2S)-2-amino-2-carboxy-ethyl]-5-methyl-isoxazole-3-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/t5-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JDNMYUBSFDGCSX-YFKPBYRVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 214.05897142 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H10N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 214.18 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=NO1)C(=O)O)CC(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=NO1)C(=O)O)C[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 214.05897142 15 1 1 0 0 0 0 0 1 -1