57268516 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 8 8 8 8 8 7 7 7 6 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 2 2 3 4 5 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 22 21 23 20 21 22 23 24 41 25 42 24 25 14 35 36 16 37 38 18 39 40 15 20 26 21 27 28 17 24 29 22 30 31 19 25 32 23 33 34 1 1 1 1 2 2 2 2 1 1 1 1 2 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 1 14 11 15 20 26 3 1 16 12 17 24 29 1 1 18 13 19 25 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 6.8671 11.1972 7.7331 10.3312 6.001 12.0632 2.5369 15.5273 3.403 14.6613 8.5991 4.269 13.7953 8.5991 9.4651 4.269 5.135 13.7953 12.9292 7.7331 10.3312 6.001 12.0632 3.403 14.6613 8.0622 9.0666 9.8637 4.8059 5.5335 4.7365 14.3322 12.5307 13.3278 9.136 8.0622 3.732 4.8059 14.3322 13.2583 2 16.0643 0.25 -0.25 -1.25 1.25 -1.25 1.25 -0.25 0.25 1.25 -1.25 1.25 -1.25 1.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 -0.25 0.25 0.25 -0.25 0.56 -0.7249 -0.7249 -0.56 0.7249 0.7249 0.56 -0.7249 -0.7249 1.56 1.56 -1.56 -1.56 1.56 1.56 0.06 -0.06 3 6 6 14 16 18 11 12 13 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 576 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733C00000000000000000000000000000000000000000000000000000000000000001E00100800000828C180040008004006000800009008000000000000000000818000000200180000000340000610000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-4-[3-amino-4-[(3S)-3-amino-3-carboxy-propanoyl]oxy-4-oxo-butanoyl]oxy-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-4-[3-amino-4-[(3S)-3-amino-3-carboxy-1-oxopropoxy]-1,4-dioxobutoxy]-4-oxobutanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-amino-4-[3-amino-4-[(3<I>S</I>)-3-amino-3-carboxypropanoyl]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-4-[3-amino-4-[(3S)-3-amino-3-carboxypropanoyl]oxy-4-oxobutanoyl]oxy-4-oxobutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azanyl-4-[3-azanyl-4-[(3S)-3-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]oxy-4-oxidanylidene-butanoyl]oxy-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-4-[3-amino-4-[(3S)-3-amino-3-carboxy-propanoyl]oxy-4-keto-butanoyl]oxy-4-keto-butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H17N3O10/c13-4(10(19)20)1-7(16)24-8(17)3-6(15)12(23)25-9(18)2-5(14)11(21)22/h4-6H,1-3,13-15H2,(H,19,20)(H,21,22)/t4-,5-,6?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SSGFLKRNXKVGQB-HVYQYDHPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -8.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.09139375 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H17N3O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C(=O)O)N)C(=O)OC(=O)CC(C(=O)OC(=O)CC(C(=O)O)N)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C([C@@H](C(=O)O)N)C(=O)OC(=O)CC(C(=O)OC(=O)C[C@@H](C(=O)O)N)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 239 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.09139375 25 3 2 1 0 0 0 0 1 -1