656604 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 16 16 8 8 8 7 6 6 6 6 6 6 6 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 10 10 10 11 11 11 12 12 7 24 12 25 9 13 26 13 8 9 15 9 10 11 12 13 14 16 17 18 19 20 21 22 23 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 8 6 12 13 14 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 2.5369 6.8671 4.269 7.7331 6.8671 5.135 3.403 6.001 4.269 2.903 3.903 6.001 6.8671 5.4641 5.135 3.4399 2.593 2.366 3.366 4.213 4.4399 5.789 5.3905 2 6.8671 8.27 -1.31 1.19 0.69 -0.31 -1.81 -0.81 -0.81 -0.31 -0.31 0.056 -1.676 0.69 -0.81 0 -1.43 0.366 0.593 -0.254 -1.986 -2.213 -1.366 1.2726 0.5823 -1 1.81 -0.62 5 8 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 218 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623000600000000000000000000000000000000000000000000000000000000000001E04100800000C28C5C004820802C002040800019018000000000000000000818800000200000000200440000016009000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-[(2-methyl-2-sulfanyl-propanoyl)amino]-3-sulfanyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-3-mercapto-2-[(2-mercapto-2-methyl-1-oxopropyl)amino]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-[(2-methyl-2-sulfanyl-propanoyl)amino]-3-sulfanyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-3-mercapto-2-[(2-mercapto-2-methyl-propanoyl)amino]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H13NO3S2/c1-7(2,13)6(11)8-4(3-12)5(9)10/h4,12-13H,3H2,1-2H3,(H,8,11)(H,9,10)/t4-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VUAFHZCUKUDDBC-BYPYZUCNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.03368562 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H13NO3S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C(=O)NC(CS)C(=O)O)S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C(=O)N[C@@H](CS)C(=O)O)S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 223.03368562 13 1 1 0 0 0 0 0 1 -1