5460671 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 34 35 36 37 38 39 8 8 8 7 7 7 6 6 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 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 12 12 12 12 13 13 13 14 15 15 16 16 16 17 17 11 18 39 18 8 14 11 15 35 17 37 38 8 9 10 19 11 20 14 21 22 23 24 25 13 15 26 27 16 28 29 30 31 32 17 33 34 18 36 2 1 1 2 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 1 1 1 1 1 1 1 7 8 9 10 19 1 1 8 4 11 7 20 2 1 17 6 16 18 36 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 34 35 36 37 38 39 2.894 7.2242 8.0902 4.5691 4.6261 5.4921 2.9511 3.7601 3.2601 2 3.7601 5.4921 5.4921 4.2601 4.6261 6.3582 6.3582 7.2242 2.8541 4.3125 2.6536 3.3249 2.1916 1.4103 1.8084 5.7042 6.1027 5.2801 4.8815 4.6245 4.414 4.0155 6.5702 6.9687 5.163 6.3582 5.4921 4.9552 7.7611 -1.3856 4.1144 2.6144 -3.4734 -1.3856 3.1144 -3.4734 -2.8856 -4.4244 -3.1644 -1.8856 0.1144 1.1144 -4.4244 -0.3856 1.6144 2.6144 3.1144 -2.861 -2.6041 -4.5533 -5.041 -2.5747 -2.9728 -3.754 -0.4682 0.2221 1.697 1.0068 -4.926 0.197 -0.4932 1.0318 1.7221 -1.6956 3.2344 3.7344 2.8044 4.4244 5 6 6 7 8 17 10 11 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 331 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733000000000000000000000000000000100000000000000000000000000000000001E00100800000D28C18004020802C00200280011B11C00000000000000000081B800000240120080001440000416008000019848000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-6-[[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]-oxomethyl]amino]hexanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-6-[[(2<I>R</I>,3<I>R</I>)-3-methyl-3,4-dihydro-2<I>H</I>-pyrrole-2-carbonyl]amino]hexanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]hexanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-6-[[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]carbonylamino]hexanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-6-[[(2R,3R)-3-methyl-1-pyrroline-2-carbonyl]amino]hexanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H21N3O3/c1-8-5-7-14-10(8)11(16)15-6-3-2-4-9(13)12(17)18/h7-10H,2-6,13H2,1H3,(H,15,16)(H,17,18)/t8-,9+,10-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZFOMKMMPBOQKMC-KXUCPTDWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.15829154 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H21N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC=NC1C(=O)NCCCCC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1CC=N[C@H]1C(=O)NCCCC[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 255.15829154 18 3 3 0 0 0 0 0 1 -1