194260 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 8 8 8 8 8 7 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 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 14 14 14 15 15 15 12 16 32 16 17 33 17 8 11 25 12 13 27 9 12 18 10 19 20 11 21 22 23 24 14 16 26 15 28 29 17 30 31 2 1 1 2 1 1 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 8 6 9 12 18 1 1 13 7 14 16 26 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 4.777 7.9575 6.7985 8.5812 6.887 2.809 5.3122 3.618 3.309 2.309 2 4.5691 6.2633 6.4712 7.4223 7.0064 7.6302 3.715 3.9155 3.2442 2.3738 1.7026 1.4336 1.69 2.809 6.1344 5.1833 5.8516 6.3849 8.0419 7.5086 8.4182 8.7101 -0.5715 1.1269 2.414 -1.8076 -2.1677 0.1279 1.0758 0.7157 1.6667 1.6667 0.7157 0.4066 0.7668 -0.2114 -0.5204 1.4359 -1.4986 0.1033 1.7956 2.2833 2.2833 1.7956 0.9678 0.1787 -0.4921 1.3732 1.6822 -0.233 -0.8254 -0.4988 0.0936 1.5417 -2.414 5 6 8 13 12 7 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 318 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0733800000000000000000000000000000160000000000000000000000000000000001E00100800000828C18004000802C00200080001901800000000000000000081880000024012008020144000041600900000BC27000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]pentanedioic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanedioic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]pentanedioic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-[[(2S)-prolyl]amino]glutaric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H16N2O5/c13-8(14)4-3-7(10(16)17)12-9(15)6-2-1-5-11-6/h6-7,11H,1-5H2,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QLROSWPKSBORFJ-BQBZGAKWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -4.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 244.105922 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H16N2O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 244.24444 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CC(NC1)C(=O)NC(CCC(=O)O)C(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1C[C@H](NC1)C(=O)N[C@@H](CCC(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 116 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 244.105922 17 2 2 0 0 0 0 0 1 2