198346 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 15 17 17 17 18 18 19 19 14 16 37 16 20 38 20 11 14 27 18 35 36 19 21 21 39 40 21 41 42 12 16 22 13 23 24 14 25 26 17 18 28 29 19 30 31 20 32 33 34 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 6 12 16 22 1 1 18 7 15 20 32 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 0.2755 4.5388 4.0036 4.8671 4.001 2.0356 2.269 1.403 0.5369 2.269 2.8446 2.5356 1.5356 1.2266 3.135 3.7957 2.269 3.135 2.269 4.001 1.403 2.9416 3.142 2.4708 1.6004 0.9291 2.0356 3.3471 3.7456 2.0569 1.6584 3.135 2.481 2.8796 1.732 2.269 5.1285 5.404 0.5369 0 2.269 2.8059 9.5982 10.2673 8.62 5.12 6.62 9.3194 5.62 2.12 0.62 0.62 9.9072 10.8582 10.8582 9.9072 4.12 9.5982 3.62 5.12 2.62 5.62 1.12 9.2948 10.9871 11.4748 11.4748 10.9871 8.6994 3.5374 4.2277 4.2026 3.5123 5.74 2.0374 2.7277 5.31 6.24 10.0757 5.43 0 0.93 0 0.93 5 6 11 18 16 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 331 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B800000000000000000000000000000160000000000000000000000000000000001E00100800000828C18004010802C00200280001903C000000010000000000818800000200120080200440000416009000009C17000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-guanidino-pentanoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-5-oxo-2-pyrrolidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2<I>S</I>)-5-oxopyrrolidine-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-5-oxopyrrolidine-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoic acid;(2S)-5-oxidanylidenepyrrolidine-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-guanidino-valeric acid;(2S)-5-ketoproline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H14N4O2.C5H7NO3/c7-4(5(11)12)2-1-3-10-6(8)9;7-4-2-1-3(6-4)5(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);3H,1-2H2,(H,6,7)(H,8,9)/t4-;3-/m00/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UYCAGRPOUWSBIQ-WOYAITHZSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.15426879 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H21N5O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(=O)NC1C(=O)O.C(CC(C(=O)O)N)CN=C(N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC(=O)N[C@@H]1C(=O)O.C(C[C@@H](C(=O)O)N)CN=C(N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 194 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 303.15426879 21 2 2 0 0 0 0 0 2 -1