834 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 16 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 11 12 12 10 11 13 27 13 14 28 14 9 23 24 12 25 26 9 10 15 16 13 17 18 19 12 20 21 14 22 1 1 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 9 6 8 13 17 3 1 12 7 11 14 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 4.5981 7.1962 6.3301 2.866 2 4.5981 4.5981 5.4641 5.4641 4.5981 3.732 3.732 6.3301 2.866 5.6762 6.0747 5.4641 4.386 3.9875 3.52 3.1215 3.732 4.0611 4.5981 4.5981 5.135 7.7331 2.3291 -0.345 2.155 3.655 -3.345 -1.845 2.655 -2.345 1.155 2.155 0.655 -0.845 -1.845 2.655 -2.345 0.5724 1.2627 2.775 1.2376 0.5473 -0.2624 -0.9527 -2.465 2.345 3.275 -2.965 -2.035 2.465 -3.655 3 3 9 12 6 7 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 212 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0633800400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C0048008004002080800009008000000000000100000818000000200102000000040000410002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-amino-4-(2-amino-2-carboxy-ethyl)sulfanyl-butanoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-amino-4-[(2-amino-2-carboxyethyl)thio]butanoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-amino-4-(2-amino-2-carboxyethyl)sulfanylbutanoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-azanyl-4-(2-azanyl-3-oxidanyl-3-oxidanylidene-propyl)sulfanyl-butanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-amino-4-[(2-amino-2-carboxy-ethyl)thio]butyric acid InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 ILRYLPWNYFXEMH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 222.067428 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C7H14N2O4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 222.26206 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C(CSCC(C(=O)O)N)C(C(=O)O)N SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C(CSCC(C(=O)O)N)C(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 152 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 222.067428 14 2 0 2 0 0 0 0 1 1