2360 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 11 10 19 10 11 12 20 12 9 11 16 8 17 18 9 10 13 14 15 12 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 8 7 9 10 13 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 8.5991 7.7331 4.269 2.5369 3.403 5.135 6.8671 6.8671 6.001 7.7331 4.269 3.403 6.3301 6.3996 5.6025 5.135 6.3301 7.404 9.136 2 -0.095 1.405 1.405 0.405 -1.095 -0.095 -1.095 -0.095 0.405 0.405 0.405 -0.095 -0.405 0.8799 0.8799 -0.715 -1.405 -1.405 0.215 0.095 3 8 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 214 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0633800000000000000000000000000000000000000000000000000000000000000001E00100800000828C18004000802C00200080001901802000000000000000081C800000240080000201440000216009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(oxaloamino)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(oxaloamino)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(oxaloamino)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(oxaloamino)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-3-(carboxycarbonylamino)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-3-(oxaloamino)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H8N2O5/c6-2(4(9)10)1-7-3(8)5(11)12/h2H,1,6H2,(H,7,8)(H,9,10)(H,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NEEQFPMRODQIKX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 176.04332136 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H8N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 176.13 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(=O)O)N)NC(=O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C(C(=O)O)N)NC(=O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 130 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 176.04332136 12 1 0 1 0 0 0 0 1 -1