124886 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 30 31 32 33 34 35 36 37 16 8 8 8 8 8 8 7 7 7 6 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 1 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 16 16 19 19 19 16 35 15 17 18 36 18 20 37 20 13 15 27 14 30 31 17 19 32 12 14 21 22 15 23 24 16 17 25 18 26 28 29 20 33 34 1 1 2 2 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 1 1 1 13 8 16 17 25 1 1 14 9 11 18 26 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 30 31 32 33 34 35 36 37 7.7331 6.8671 9.4651 2.5369 3.403 12.9292 12.0632 7.7331 4.269 10.3312 5.135 6.001 8.5991 4.269 6.8671 8.5991 9.4651 3.403 11.1972 12.0632 4.7365 5.5335 6.3996 5.6025 8.5991 4.8059 7.7331 8.8112 9.2097 3.732 4.8059 10.3312 11.5957 10.7987 7.7331 2 13.4662 -1.345 -0.845 1.655 0.655 -0.845 0.655 -0.845 0.655 1.655 0.155 0.155 0.655 0.155 0.655 0.155 -0.845 0.655 0.155 0.655 0.155 -0.3199 -0.3199 1.13 1.13 0.775 0.965 1.275 -1.4276 -0.7373 1.965 1.965 -0.465 1.13 1.13 -1.965 0.345 0.345 6 5 13 14 8 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 389 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800400000000000000000000000000000000000000000000000000000000000001E04100800000828C5C004800802C002040800019018000000000000000000818800000240120080201440000416009000009C17020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-oxo-1-(sulfanylmethyl)ethyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-mercapto-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-5-[[(2<I>R</I>)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-5-[[(2R)-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-[[(1R)-2-(carboxymethylamino)-2-keto-1-(mercaptomethyl)ethyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RWSXRVCMGQZWBV-WDSKDSINSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.08380644 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H17N3O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 160 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 307.08380644 20 2 2 0 0 0 0 0 1 -1