99558 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 7 8 10 22 10 6 18 19 9 20 21 7 10 11 12 13 9 14 15 16 17 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 4 7 10 11 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 3.403 6.001 5.135 3.403 2.5369 4.269 4.269 3.403 2.5369 5.135 4.269 4.481 4.8796 3.615 4.0135 2.3249 1.9264 2.866 3.403 2 3.0739 6.538 -0.095 1.405 2.905 1.905 -2.595 1.405 0.405 -1.095 -1.595 1.905 2.025 -0.1776 0.5127 -1.6776 -0.9873 -1.0124 -1.7027 1.595 2.525 -2.905 -2.905 1.715 6 6 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0633000400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C0048008004002080800009008000000000000100000818000000200002000000040000010002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-(2-aminoethylsulfanyl)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-(2-aminoethylthio)propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2-amino-3-(2-aminoethylsulfanyl)propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-(2-aminoethylsulfanyl)propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-azanyl-3-(2-azanylethylsulfanyl)propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-(2-aminoethylthio)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GHSJKUNUIHUPDF-BYPYZUCNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 164.06194880 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H12N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 164.23 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CSCC(C(=O)O)N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CSC[C@@H](C(=O)O)N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 115 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 164.06194880 10 1 1 0 0 0 0 0 1 -1