44254797 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 6 7 7 9 9 9 10 10 12 12 12 13 13 13 14 14 14 8 11 15 28 15 8 9 11 7 12 13 16 8 10 14 17 18 11 19 20 21 22 23 24 25 15 26 27 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 5.5202 2 2.028 3.7601 3.7601 4.8479 4.2601 4.5691 3.7601 3.2601 2.9511 4.4411 5.8424 2.894 2.894 5.2123 3.9721 4.3707 2.8956 5.0075 4.189 3.8747 5.7776 6.459 5.9072 2.682 2.2835 2.028 0.4581 0.4581 -2.8207 -2.8207 0.1793 2.5272 1.7181 0.7671 -0.8207 1.7181 0.7671 3.4407 2.4226 -1.3207 -2.3207 3.0288 -1.4033 -0.713 2.2197 3.6929 4.0071 3.1885 1.806 2.3578 3.0392 -0.7381 -1.4284 -3.4407 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 343 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723800000000000000000000000000000100000000000000000000000000000000001E00000800000D00C18004020803000200880221D218008000002000000008010800480000180081000440000206208801820000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-isopropyl-2,5-dioxo-pyrrol-1-yl)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,5-dioxo-3-propan-2-yl-1-pyrrolyl)propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,5-dioxo-3-propan-2-ylpyrrol-1-yl)propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2,5-dioxo-3-propan-2-ylpyrrol-1-yl)propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[2,5-bis(oxidanylidene)-3-propan-2-yl-pyrrol-1-yl]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3-isopropyl-2,5-diketo-3-pyrrolin-1-yl)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H13NO4/c1-6(2)7-5-8(12)11(10(7)15)4-3-9(13)14/h5-6H,3-4H2,1-2H3,(H,13,14) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UWAZSQUZHSRNTR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 211.08445790 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H13NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 211.21 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=CC(=O)N(C1=O)CCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=CC(=O)N(C1=O)CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 211.08445790 15 0 0 0 0 0 0 0 1 -1