6267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 17 8 9 6 13 14 9 15 16 7 8 10 9 11 12 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 6 4 7 8 10 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6.8671 6.001 3.403 5.135 2.5369 5.135 4.269 6.001 3.403 5.672 4.6675 3.8705 4.5981 5.672 2 2.5369 7.404 -0.095 1.405 -1.095 -1.095 0.405 -0.095 0.405 0.405 -0.095 -0.405 0.8799 0.8799 -1.405 -1.405 0.095 1.025 0.215 5 6 4 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 134 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0633000000000000000000000000000000000000000000000000000000000000000001E00100800000828C1800400080040020008000190180000000000000000008180000002001800C0000040000410000000002700000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2,4-diamino-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2,4-diamino-4-oxobutanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2,4-diamino-4-oxobutanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2,4-diamino-4-keto-butyric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DCXYFEDJOCDNAF-REOHCLBHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -3.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 132.053492 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C4H8N2O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 132.11792 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C(C(C(=O)O)N)C(=O)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C([C@@H](C(=O)O)N)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 106 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 132.053492 9 1 1 0 0 0 0 0 1 3