157297 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 16 8 8 8 8 8 8 7 7 7 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 2 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 20 20 20 18 20 16 38 16 19 43 19 21 44 21 14 31 32 15 33 34 17 39 40 12 13 22 23 14 24 25 15 26 27 16 28 29 30 18 19 35 36 37 21 41 42 1 1 1 1 2 1 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 14 8 12 16 28 3 1 17 10 18 19 35 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 1.732 4.2024 3.3364 4.3301 3.4641 0.866 0 1.6043 0.7383 1.732 1.6043 2.4704 1.6043 2.4704 0.7383 3.3364 2.5981 2.5981 3.4641 1.732 0.866 1.3923 0.9937 2.6824 3.0809 1.8164 2.2149 1.9334 0.5263 0.1277 1.0674 1.6043 0.2014 1.2752 2.5981 2.8101 3.2087 4.7393 1.1951 1.732 1.9441 2.3426 4.8671 0.3291 2.81 12.12 13.62 4.31 5.81 0.31 1.81 12.62 8.12 4.81 10.62 11.12 9.62 12.12 9.12 12.62 4.31 3.31 4.81 1.81 1.31 11.2026 10.5123 10.5374 11.2277 9.0374 9.7277 11.81 9.7026 9.0123 12.31 13.24 7.81 7.81 4.93 2.7274 3.4177 12.43 4.5 5.43 1.2274 1.9177 4.62 0 3 6 14 17 8 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 267 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C0048008004002080800009008000000000000100000818000000200122080000040000410002000019848000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;2,6-diaminohexanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-(carboxymethylthio)propanoic acid;2,6-diaminohexanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;2,6-diaminohexanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid;2,6-diaminohexanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-azanyl-3-(2-hydroxy-2-oxoethylsulfanyl)propanoic acid;2,6-bis(azanyl)hexanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-amino-3-(carboxymethylthio)propionic acid;2,6-diaminohexanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H14N2O2.C5H9NO4S/c7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-11-2-4(7)8/h5H,1-4,7-8H2,(H,9,10);3H,1-2,6H2,(H,7,8)(H,9,10)/t;3-/m.0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SAGXGPWVLUSDSQ-HVDRVSQOSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.13075664 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H23N3O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.38 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCN)CC(C(=O)O)N.C(C(C(=O)O)N)SCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CCN)CC(C(=O)O)N.C([C@@H](C(=O)O)N)SCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 215 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.13075664 21 2 1 1 0 0 0 0 2 -1