581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 9 10 10 10 7 18 8 19 8 9 6 9 14 7 8 11 12 13 10 15 16 17 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 6 5 7 8 11 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 3.403 2.5369 3.403 6.001 5.135 4.269 4.269 3.403 6.001 6.8671 4.269 4.481 4.8796 5.135 7.1771 7.404 6.5571 3.403 2 -1.19 0.31 1.81 -0.69 0.81 0.31 -0.69 0.81 0.31 0.81 1.16 -1.2726 -0.5823 1.43 0.2731 1.12 1.3469 -1.81 0.62 3 6 11 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 148 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0623000400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C004820802C002040800019018000000000000000000818800000200000000200040000016009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-acetamido-3-sulfanyl-propanoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-acetamido-3-mercaptopropanoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-acetamido-3-sulfanylpropanoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-acetamido-3-sulfanyl-propanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-acetamido-3-mercapto-propionic acid InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9) InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 PWKSKIMOESPYIA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 163.030314 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C5H9NO3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 163.19486 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=O)NC(CS)C(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=O)NC(CS)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 67.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 163.030314 10 1 0 1 0 0 0 0 1 2