10424213 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 8 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 14 15 15 15 16 16 16 17 17 18 18 18 20 20 20 8 33 9 42 12 19 12 13 30 17 19 45 8 9 10 11 12 21 22 23 24 25 26 27 28 29 15 31 32 16 17 34 35 19 38 39 18 36 37 40 41 20 43 44 46 47 48 1 1 1 1 2 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 8 1 12 7 21 2 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 5.135 2.5369 6.001 9.4651 6.8671 10.3312 4.269 5.135 3.403 3.769 4.769 6.001 7.7331 12.0632 8.5991 12.9292 11.1972 13.7953 9.4651 14.6613 5.672 3.0044 3.8015 4.3059 3.459 3.232 4.232 5.079 5.3059 6.8671 7.3346 8.1316 5.672 12.4617 11.6647 12.5307 13.3278 8.9976 8.2006 10.7987 11.5957 2 14.1938 13.3967 10.3312 14.3513 15.1982 14.9713 1.095 -0.405 -1.405 -1.405 0.095 0.095 -0.405 0.095 -0.905 0.461 -1.271 -0.405 -0.405 0.095 0.095 -0.405 -0.405 0.095 -0.405 -0.405 0.405 -1.38 -1.38 0.771 0.998 0.151 -1.581 -1.808 -0.961 0.715 -0.8799 -0.8799 1.405 0.5699 0.5699 -0.8799 -0.8799 0.5699 0.5699 -0.8799 -0.8799 -0.715 0.5699 0.5699 0.715 -0.9419 -0.715 0.1319 5 8 1 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 306 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733800000000000000000000000000000000000000000000000000000000000000001E00100800000E14E18006020002C0020008000110100200000000000000008148000002101A00C0000440000516009000003200000900000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>)-2,4-dihydroxy-3,3-dimethyl-<I>N</I>-[3-oxo-3-(pentylamino)propyl]butanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-3,3-dimethyl-2,4-bis(oxidanyl)-N-[3-oxidanylidene-3-(pentylamino)propyl]butanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-N-[3-(amylamino)-3-keto-propyl]-2,4-dihydroxy-3,3-dimethyl-butyramide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H28N2O4/c1-4-5-6-8-15-11(18)7-9-16-13(20)12(19)14(2,3)10-17/h12,17,19H,4-10H2,1-3H3,(H,15,18)(H,16,20)/t12-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HWNKKPMQPCHGBA-LBPRGKRZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.20490738 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H28N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.38 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCNC(=O)CCNC(=O)C(C(C)(C)CO)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.20490738 20 1 1 0 0 0 0 0 1 -1