6603946 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 38 16 8 8 8 8 8 8 8 7 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 2 3 4 4 5 6 6 7 8 9 9 9 10 10 10 11 11 11 13 13 13 13 14 14 14 15 15 15 16 16 18 18 21 21 21 12 18 17 19 20 37 20 22 38 22 12 14 17 29 16 32 33 19 21 34 15 16 23 24 18 19 25 17 26 27 20 28 30 31 22 35 36 1 1 2 2 1 1 2 1 1 2 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 14 9 19 18 25 2 1 16 10 20 13 28 2 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 38 7.7331 6.8671 9.4651 2.5369 3.403 12.9292 12.0632 6.8671 7.7331 4.269 10.3312 7.7331 5.135 8.5991 6.001 4.269 6.8671 8.5991 9.4651 3.403 11.1972 12.0632 4.7365 5.5335 8.5991 6.3996 5.6025 4.8059 7.7331 8.8112 9.2097 3.732 4.8059 10.3312 11.5957 10.7987 2 13.4662 -0.905 -0.405 2.095 1.095 -0.405 1.095 -0.405 -2.405 1.095 2.095 0.595 -1.905 0.595 0.595 1.095 1.095 0.595 -0.405 1.095 0.595 1.095 0.595 0.1201 0.1201 1.215 1.57 1.57 1.405 1.715 -0.9876 -0.2973 2.405 2.405 -0.025 1.57 1.57 0.785 0.785 5 6 14 16 9 10 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 445 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073B800400000000000000000000000000000000000000000000000000000000000001E04144800000828C5C004800802C002000900019018000000000000000000818800000240120080201440000416009000009C17020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-amino-5-[[(1S)-2-(carboxymethylamino)-1-(nitrososulfanylmethyl)-2-oxo-ethyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-(nitrosothio)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>)-2-amino-5-[[(2<I>S</I>)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-amino-5-[[(2S)-1-(carboxymethylamino)-3-nitrososulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-azanyl-5-[[(2S)-1-(2-hydroxy-2-oxoethylamino)-3-nitrososulfanyl-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-amino-5-[[(1S)-2-(carboxymethylamino)-2-keto-1-[(nitrosothio)methyl]ethyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H16N4O7S/c11-5(10(19)20)1-2-7(15)13-6(4-22-14-21)9(18)12-3-8(16)17/h5-6H,1-4,11H2,(H,12,18)(H,13,15)(H,16,17)(H,19,20)/t5-,6-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HYHSBSXUHZOYLX-PHDIDXHHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.07397004 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H16N4O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)[C@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 214 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.07397004 22 2 2 0 0 0 0 0 1 -1