439498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 8 20 9 11 21 11 9 10 15 7 18 19 8 9 12 13 14 11 16 17 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 8 9 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 21 2.5369 4.269 7.7331 6.8671 5.135 2.5369 3.403 3.403 4.269 6.001 6.8671 3.403 3.615 4.0135 5.135 6.3996 5.6025 2 2.5369 2.5369 8.27 -1.19 1.81 0.81 -0.69 0.31 0.81 0.31 -0.69 0.81 0.81 0.31 0.93 -1.2726 -0.5823 -0.31 1.285 1.285 0.5 1.43 -1.81 0.5 6 7 6 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 162 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0633000400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C004800802C002040800019018000000000000000000818800000240000000201400000016009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[[(2R)-2-amino-3-sulfanyl-propanoyl]amino]acetic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]amino]acetic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]amino]ethanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-[[(2R)-2-amino-3-mercapto-propanoyl]amino]acetic acid InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 ZUKPVRWZDMRIEO-VKHMYHEASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -3.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 178.041213 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C5H10N2O3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 178.2095 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C(C(C(=O)NCC(=O)O)N)S SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C([C@@H](C(=O)NCC(=O)O)N)S Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 93.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 178.041213 11 1 1 0 0 0 0 0 1 2