57616936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 4 15 5 13 6 13 7 13 8 13 10 2 13 2 14 2 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 9 9 9 7 9 8 20 8 6 15 16 6 7 10 11 8 12 13 14 17 18 19 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 7 10 11 3 1 6 4 5 8 12 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 2.866 5.4641 4.5981 3.232 2.866 3.732 2.866 4.5981 2 3.6022 2.3291 3.8925 2.246 3.486 2.612 3.542 1.69 1.4631 2.31 6.001 -1.75 0.75 2.25 1.616 0.25 0.75 -0.75 1.25 -2.25 -0.175 0.56 1.3489 -0.75 -0.75 1.616 2.153 -1.7131 -2.56 -2.7869 1.06 3 6 5 6 10 4 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 97 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623000400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C0048208004002080800009008000000000000100000818000000200102000000040000410000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(15N)azanyl-3,4,4-trideuterio-4-methylsulfanyl-(1,2,3,4-13C4)butanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(15N)azanyl-3,4,4-trideuterio-4-(methylthio)(1,2,3,4-13C4)butanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-(<SUP>15</SUP>N)azanyl-3,4,4-trideuterio-4-methylsulfanyl(1,2,3,4-<SUP>13</SUP>C<SUB>4</SUB>)butanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(15N)azanyl-3,4,4-trideuterio-4-methylsulfanyl(1,2,3,4-13C4)butanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(15N)azanyl-3,4,4-trideuterio-4-methylsulfanyl-(1,2,3,4-13C4)butanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-(15N)azanyl-3,4,4-trideuterio-4-(methylthio)butyric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/i2+1D,3+1D2,4+1,5+1,6+1/t2?,4- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FFEARJCKVFRZRR-JMNCXOSOSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 157.08033424 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H11NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 157.20 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CSCCC(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H][13CH]([13C@@H]([13C](=O)O)[15NH2])[13C]([2H])([2H])SC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 88.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 157.08033424 9 2 1 1 0 0 0 8 1 -1