15080570 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 8 8 8 8 8 7 7 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 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 18 20 20 20 8 14 14 15 40 15 18 12 18 33 14 16 34 9 10 11 21 22 23 24 25 26 27 28 29 13 15 30 17 31 32 19 35 36 19 20 37 38 39 1 1 2 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 3 1 1 1 1 12 6 13 15 30 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 8.0622 8.9282 6.3301 5.4641 2.866 3.732 7.1962 8.9282 9.7942 8.4282 9.4282 4.5981 4.5981 8.0622 5.4641 7.1962 5.4641 2.866 6.3301 2 9.4842 10.3312 10.1042 7.8913 8.1182 8.9651 9.9651 9.7382 8.8913 4.5981 3.9875 4.386 3.732 6.6592 7.8067 7.4082 2.31 1.4631 1.69 6.8671 -2.567 -1.067 2.433 3.933 1.433 2.933 -1.067 -3.067 -3.567 -3.933 -2.201 2.433 1.433 -1.567 2.933 -0.067 0.933 2.433 0.433 2.933 -4.1039 -3.877 -3.03 -3.623 -4.47 -4.243 -2.511 -1.664 -1.891 3.053 1.5407 0.8504 3.553 -1.377 -0.1746 0.5156 3.47 3.243 2.3961 2.743 3 12 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 439 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733800000000000000000000000000000000000000000000000000000000000000001E00100800000C6CC18004020802C006004810019018080000000000000000818800010200100000200C40000416009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetamido-6-(tert-butoxycarbonylamino)hex-4-ynoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetamido-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-hexynoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-acetamido-6-(tert-butoxycarbonylamino)hex-4-ynoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C13H20N2O5/c1-9(16)15-10(11(17)18)7-5-6-8-14-12(19)20-13(2,3)4/h10H,7-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VAKUHIGNTRXKOL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.13722174 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C13H20N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.31 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC(CC#CCNC(=O)OC(C)(C)C)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC(CC#CCNC(=O)OC(C)(C)C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.13722174 20 1 0 1 0 0 0 0 1 -1