107817 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 8 8 8 7 7 7 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 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 17 17 17 18 18 19 19 19 10 29 14 16 18 38 20 39 20 12 14 27 16 17 31 15 32 33 11 12 14 13 21 22 23 24 15 25 26 16 28 18 20 30 19 34 35 36 37 1 1 2 2 1 1 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 1 1 1 1 10 1 11 12 14 1 1 15 9 13 16 28 1 1 17 8 18 20 30 1 1 18 4 17 19 34 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 5.8671 6.16 4.269 3.403 2.5369 3.403 7.8671 5.135 6.8671 6.8671 6.8671 7.8671 6.001 6.8671 6.001 5.135 4.269 4.269 5.135 3.403 7.4776 7.0791 8.4871 7.8671 5.3905 5.789 8.3055 6.538 5.5571 4.269 5.672 6.8671 7.404 4.269 5.445 5.672 4.825 3.403 2 -2.4564 -4.1636 0.0436 3.5436 2.0436 0.5436 -3.4564 1.5436 0.5436 -2.4564 -1.4564 -2.4564 -0.9564 -3.4564 0.0436 0.5436 2.0436 3.0436 3.5436 1.5436 -1.5641 -0.8738 -2.4564 -1.8364 -0.8488 -1.5391 -3.8948 -0.2664 -2.9934 1.4236 1.8536 1.1636 0.2336 3.6636 3.0066 3.8536 4.0805 4.1636 1.7336 5 5 6 6 10 15 17 18 1 9 8 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 415 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E0733800000000000000000000000000580000000000000000000000000000000000001E00100800000C7CE18006020802C00200080001901802000000000000000081C8000002501E008020144000053600900001B81D025C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-amino-4-[(3S)-3-hydroxy-2-oxo-azetidin-3-yl]butanoyl]amino]-3-hydroxy-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-amino-4-[(3S)-3-hydroxy-2-oxo-3-azetidinyl]-1-oxobutyl]amino]-3-hydroxybutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>R</I>)-2-[[(2<I>S</I>)-2-amino-4-[(3<I>S</I>)-3-hydroxy-2-oxoazetidin-3-yl]butanoyl]amino]-3-hydroxybutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-amino-4-[(3S)-3-hydroxy-2-oxoazetidin-3-yl]butanoyl]amino]-3-hydroxybutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-azanyl-4-[(3S)-3-oxidanyl-2-oxidanylidene-azetidin-3-yl]butanoyl]amino]-3-oxidanyl-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R)-2-[[(2S)-2-amino-4-[(3S)-3-hydroxy-2-keto-azetidin-3-yl]butanoyl]amino]-3-hydroxy-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H19N3O6/c1-5(15)7(9(17)18)14-8(16)6(12)2-3-11(20)4-13-10(11)19/h5-7,15,20H,2-4,12H2,1H3,(H,13,19)(H,14,16)(H,17,18)/t5-,6+,7+,11+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BFSBNVPBVGFFCF-WDOVLDDZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 289.12738533 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H19N3O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 289.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(C(=O)O)NC(=O)C(CCC1(CNC1=O)O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC[C@@]1(CNC1=O)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 162 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 289.12738533 20 4 4 0 0 0 0 0 1 -1