1221 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 6 6 7 7 7 7 8 8 9 9 10 13 13 13 5 10 11 12 23 12 11 20 9 21 22 8 9 14 15 10 11 12 16 13 17 18 19 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 9 6 7 12 16 3 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 5.0724 2.5033 3.4013 2 4.2634 4.5768 3.1756 3.7634 3.5823 4.7634 3.4543 2.9945 5.3511 2.6616 2.7449 3.9467 5.8527 5.7156 4.8496 4.2634 4.829 4.9413 3.0368 -1.845 -2.154 2.5512 1.5331 -2.4328 0.9332 -0.0849 -0.8939 0.8286 -0.8939 -1.845 1.6376 -0.0849 0.2618 -0.5309 0.327 -0.4493 0.4167 0.2795 -3.0528 1.4996 0.4316 3.0528 8 8 8 8 8 3 1 1 5 8 8 9 5 10 11 10 11 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 284 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0633800000000000000000000000000000100000000000000000000000000000000001E00140800000C2CC18004020800500200880201D018008000002020002008818000480200120080000040000490000801029C17000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(5-methyl-3-oxo-isoxazol-4-yl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(5-methyl-3-oxo-4-isoxazolyl)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-3-(5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(3-keto-5-methyl-4-isoxazolin-4-yl)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UUDAMDVQRQNNHZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.06405680 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H10N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.17 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)NO1)CC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)NO1)CC(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 102 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 186.06405680 13 1 0 1 0 0 0 0 1 -1