439235 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 8 7 15 7 8 5 12 13 6 7 9 8 10 11 14 1 1 2 2 1 1 1 1 1 1 1 1 1 1 5 4 6 7 9 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 5.135 4.269 2.5369 2.5369 3.403 3.403 4.269 2.5369 3.403 3.615 4.0135 2 2.5369 2 5.672 0.5 2 -2 1 0.5 -0.5 1 -1 1.12 -1.0826 -0.3923 0.69 1.62 -0.69 0.81 6 5 4 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 102 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 0000037180623000000000000000000000000000000000000000000000000000000000000000001E00100800000828E180060008004002000800089088000000000000000000818000000200180000000040000410000000000300000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-4-oxobutanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-amino-4-oxobutanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-4-oxobutanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azanyl-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-4-keto-butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HOSWPDPVFBCLSY-VKHMYHEASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 117.042593085 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C4H7NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 117.10 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(C=O)C(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(C=O)[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 117.042593085 8 1 1 0 0 0 0 0 1 -1