57501136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 53 53 8 8 8 8 7 6 6 6 6 1 1 1 1 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 3 4 10 11 10 11 8 15 16 9 10 12 11 13 14 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 8 7 9 10 12 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8.0622 2 7.1962 2.866 6.3301 3.732 5.4641 5.4641 4.5981 6.3301 3.732 6.001 4.9966 4.1996 4.9272 6.001 0.405 -0.095 -0.095 0.405 1.405 -1.095 -1.095 -0.095 0.405 0.405 -0.095 -0.405 0.8799 0.8799 -1.405 -1.405 5 8 7 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 162 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 0000037180623800000300000000000000000000000000000000000000000000000000000000001E00100000000828C180040008004000000800009008000000000000000000818000000200180000000000000610000000004300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 diiodo (2S)-2-aminobutanedioate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-aminobutanedioic acid diiodo ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 diiodo (2<I>S</I>)-2-aminobutanedioate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 diiodo (2S)-2-aminobutanedioate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 bis(iodanyl) (2S)-2-azanylbutanedioate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-aminosuccinic acid diiodo ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H5I2NO4/c5-10-3(8)1-2(7)4(9)11-6/h2H,1,7H2/t2-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MOVCHGLREZOOIX-REOHCLBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.83080 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H5I2NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.90 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C(C(=O)OI)N)C(=O)OI SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C([C@@H](C(=O)OI)N)C(=O)OI Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 78.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.83080 11 1 1 0 0 0 0 0 1 -1