54383275 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 40 41 42 43 44 45 46 16 15 8 8 8 8 8 8 8 7 7 6 6 6 6 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 2 2 2 2 3 4 5 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 17 18 18 18 19 20 20 20 21 21 23 23 24 24 25 25 26 26 27 12 14 4 5 6 13 16 38 39 19 22 45 22 12 13 16 15 19 37 15 28 14 29 17 18 16 30 31 32 33 34 35 36 20 21 22 40 23 24 25 41 26 42 27 43 27 44 46 1 1 1 1 2 1 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 2 1 1 1 2 1 2 1 1 1 1 12 1 15 10 28 2 1 13 2 10 14 29 3 1 15 11 12 16 30 3 1 20 19 21 22 40 3 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 40 41 42 43 44 45 46 9.2365 9.5455 6.5715 9.8545 8.5944 10.4965 5.3442 4.4545 6.1266 8.2854 6.5715 8.2854 9.2365 9.8242 7.2771 7.2771 10.6333 10.6333 5.605 4.8994 3.9329 5.1602 3.6721 3.2273 2.7056 2.2608 2 8.1542 8.7981 6.7041 10.9977 11.1349 10.2688 10.2688 11.1349 10.9977 6.7332 10.4609 8.4655 4.4619 4.1096 3.389 2.544 1.8233 4.6162 1.4008 0.2606 -2.3085 -1.7612 -3.2596 -2.6175 -1.9995 -0.558 2.7899 2.3382 -1.0484 0.6643 -0.0484 -1.3575 -0.5484 -0.0443 -1.0526 0.0393 -1.1362 0.4074 1.116 0.8592 2.0814 -0.1062 1.5677 -0.3631 1.3109 0.3455 0.7914 -1.7959 -0.281 -0.4622 0.4038 0.5409 -1.6378 -1.5007 -0.6346 1.2628 -3.3885 -3.224 1.5553 -0.5455 2.1662 -0.9616 1.7502 3.3885 0.1862 5 3 3 3 8 8 8 8 8 8 12 13 15 20 21 21 23 24 25 26 28 2 11 19 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 703 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3802400000000000000000000000580160000000300000000580000000010000001E0C100820000D28CDD804B20883C00218884221D2188002000060001008888188008808603EA8953194600026F601A8880798C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[(5S)-3,3-dimethyl-7-oxo-2-phosphono-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[(5S)-3,3-dimethyl-7-oxo-2-phosphono-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[(5<I>S</I>)-3,3-dimethyl-7-oxo-2-phosphono-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[(5S)-3,3-dimethyl-7-oxo-2-phosphono-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[(5S)-3,3-dimethyl-7-oxidanylidene-2-phosphono-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxidanylidene-2-phenyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-keto-3-[[(5S)-7-keto-3,3-dimethyl-2-phosphono-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-phenyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H19N2O7PS/c1-16(2)15(26(23,24)25)18-12(20)10(13(18)27-16)17-11(19)9(14(21)22)8-6-4-3-5-7-8/h3-7,9-10,13,15H,1-2H3,(H,17,19)(H,21,22)(H2,23,24,25)/t9?,10?,13-,15?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VBLJQEDLMDZIEO-UXUDGSKDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.06505912 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H19N2O7PS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)P(=O)(O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2[C@@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)P(=O)(O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 170 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 414.06505912 27 4 1 3 0 0 0 0 1 -1