44093 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 16 8 8 8 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 11 13 13 14 14 14 13 29 10 12 28 12 6 9 10 7 12 15 8 16 17 9 18 19 20 21 11 13 14 22 23 24 25 26 27 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 6 5 7 12 15 1 1 11 10 13 14 22 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 2 4.5981 6.2353 5.7 3.732 4.5411 4.232 3.232 2.923 3.732 2.866 5.4921 2.866 2 4.6381 4.8385 4.1672 3.2969 2.6256 2.3566 2.613 2.866 3.0781 3.4766 2.31 1.4631 1.69 6.8249 2 -1.9594 -0.4594 1.9885 0.3412 1.0406 1.6284 2.5794 2.5794 1.6284 0.0406 -0.4594 1.3194 -1.4594 0.0406 1.016 2.7083 3.196 3.196 2.7083 1.8805 1.0914 0.1606 -2.042 -1.3518 0.5775 0.3506 -0.4964 1.7969 -2.5794 5 5 6 11 12 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 244 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 2 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 00000371C0723000400000000000000000000000000160000000000000000000000000000000001E04000800000D28C5C0048208030002040800019018000000000000000000018800000200120080200440000406009000009811020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-1-[(2S)-3-mercapto-2-methyl-1-oxopropyl]-2-pyrrolidinecarboxylic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-1-[(2S)-2-methyl-3-sulfanyl-propanoyl]pyrrolidine-2-carboxylic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (2S)-1-[(2S)-3-mercapto-2-methyl-propanoyl]proline InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 FAKRSMQSSFJEIM-RQJHMYQMSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 0.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 217.077264 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C9H15NO3S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 217.2853 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(CS)C(=O)N1CCCC1C(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 58.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 217.077264 14 2 2 0 0 0 0 0 1 1