441445 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 8 8 8 8 8 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 11 11 11 12 12 13 13 15 16 16 16 17 17 17 18 18 14 34 14 15 19 37 19 12 15 28 18 35 36 9 10 11 20 10 21 22 13 12 23 24 14 25 26 27 16 17 29 30 18 31 32 19 33 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 9 11 10 20 2 1 12 6 11 14 25 1 1 18 7 17 19 33 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 4.866 3.366 5.866 10.366 8.866 5.866 9.366 3.366 2.5 2.5 4.366 4.866 2 4.366 6.366 7.366 7.866 8.866 9.366 3.5265 2.712 1.8894 4.2584 4.9486 5.176 1.38 2.31 6.176 7.2584 7.9486 7.9737 7.2834 9.486 4.556 9.986 9.056 10.676 1.116 0.25 1.116 1.982 2.8481 -0.616 0.25 -1.482 -0.9821 -1.982 -1.482 -0.616 -2.8481 0.25 0.25 0.25 1.116 1.116 1.982 -0.8832 -0.3994 -0.8744 -2.0926 -1.6941 -1.153 -2.8481 -3.385 -1.153 -0.3606 0.0379 1.7266 1.3281 1.116 1.653 0.25 -0.2869 2.519 5 5 5 8 12 18 11 6 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 407 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800000000000000000000001800000000000000000000000000000000000000001E00100800000D28C18004000802C00200880201D218000000002000000000818800080200120081200440000496009000019C5F020C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-[[(1S)-1-carboxy-2-[(1S)-2-methylenecyclopropyl]ethyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-[[(1S)-1-carboxy-2-[(1S)-2-methylenecyclopropyl]ethyl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-5-[[(1<I>S</I>)-1-carboxy-2-[(1<I>S</I>)-2-methylidenecyclopropyl]ethyl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-[[(1S)-1-carboxy-2-[(1S)-2-methylidenecyclopropyl]ethyl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-5-[[(2S)-3-[(1S)-2-methylidenecyclopropyl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-[[(1S)-1-carboxy-2-[(1S)-2-methylenecyclopropyl]ethyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-,9-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UYDZYCPIQSRXKU-CIUDSAMLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.12157168 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H18N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=C1CC1CC(C(=O)O)NC(=O)CCC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=C1C[C@H]1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 130 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 270.12157168 19 3 3 0 0 0 0 0 1 -1