842 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 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 14 14 14 28 13 15 29 16 30 15 16 12 13 23 11 26 27 10 11 17 18 13 19 20 15 21 14 16 22 24 25 1 1 2 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 11 8 9 15 21 3 1 12 7 14 16 22 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 3.403 6.001 10.3312 2.5369 9.4651 3.403 5.135 8.5991 7.7331 6.8671 8.5991 4.269 6.001 4.269 9.4651 3.403 7.3346 8.1316 7.2656 6.4685 8.0622 4.269 5.135 4.481 4.8796 9.136 8.0622 3.403 10.8681 2 -1.345 -0.845 0.655 0.155 -0.845 1.655 0.655 1.655 0.155 0.655 0.655 0.155 0.155 -0.845 0.155 0.655 -0.3199 -0.3199 1.13 1.13 0.965 0.775 1.275 -1.4276 -0.7373 1.965 1.965 -1.965 0.345 0.465 3 3 11 12 8 14 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 284 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0733800400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C004800802C002040800019018000000000000000000818800000200120080200440000416009000009C17020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-5-[(1-carboxy-2-sulfanyl-ethyl)amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-5-[(1-carboxy-2-mercaptoethyl)amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-5-[(1-carboxy-2-sulfanylethyl)amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-azanyl-5-oxidanylidene-5-[(1-oxidanyl-1-oxidanylidene-3-sulfanyl-propan-2-yl)amino]pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-amino-5-[(1-carboxy-2-mercapto-ethyl)amino]-5-keto-valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RITKHVBHSGLULN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.06234272 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H14N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.27 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 131 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 250.06234272 16 2 0 2 0 0 0 0 1 -1