23668603 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 47 48 49 50 51 52 53 54 11 8 8 8 8 8 7 6 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 1 1 1 1 1 1 1 1 1 1 1 3 -1 1 2 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 22 22 22 3 19 23 23 24 54 24 18 19 48 9 10 25 26 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 17 39 40 19 41 42 21 43 44 20 23 45 22 46 47 49 50 51 24 52 53 7 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 7 20 23 45 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 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 15.8564 11.5263 14.9904 14.1244 14.9904 13.2583 12.3923 7.1962 6.3301 8.0622 5.4641 8.9282 4.5981 9.7942 3.732 10.6603 2.866 13.2583 11.5263 13.2583 2 14.1244 14.1244 14.1244 7.5947 6.7976 5.9316 6.7287 7.6636 8.4607 5.8626 5.0656 9.3267 8.5297 4.1996 4.9966 9.3957 10.1928 4.1306 3.3335 11.0588 10.2617 2.4675 3.2646 13.2583 12.6477 13.0463 12.3923 2.31 1.4631 1.69 14.7349 14.3364 14.9904 1.56 0.06 1.06 2.56 -1.94 -1.94 1.56 1.56 1.06 1.06 1.56 1.56 1.06 1.06 1.56 1.56 1.06 1.06 1.06 0.06 1.56 -0.44 1.56 -1.44 2.0349 2.0349 0.5851 0.5851 0.5851 0.5851 2.0349 2.0349 2.0349 2.0349 0.5851 0.5851 0.5851 0.5851 2.0349 2.0349 2.0349 2.0349 0.5851 0.5851 1.68 0.1677 -0.5226 2.18 2.0969 1.87 1.0231 -0.5477 0.1426 -2.56 6 18 7 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 363 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3820000000000000000000000000000000000000000000000000000000000000001E00100800000828C18004020802C00200080001901800000000000000000081880000020012008020044000041600900001BCAE808000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2S)-2-(dodecanoylamino)-5-hydroxy-5-oxo-pentanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2S)-5-hydroxy-5-oxo-2-(1-oxododecylamino)pentanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2<I>S</I>)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2S)-2-(dodecanoylamino)-5-oxidanyl-5-oxidanylidene-pentanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2S)-5-hydroxy-5-keto-2-(lauroylamino)valerate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H31NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/t14-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IWIUXJGIDSGWDN-UQKRIMTDSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.20216734 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H30NNaO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.20216734 24 1 1 0 0 0 0 0 2 -1