46782036 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 39 40 41 42 43 44 45 46 47 48 49 16 8 8 8 8 8 8 8 7 7 6 6 6 6 6 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 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 22 22 24 25 25 25 17 21 12 34 13 41 16 17 23 46 23 24 11 16 29 22 24 45 12 13 17 14 26 15 27 16 18 28 19 20 30 31 32 33 35 36 37 38 39 40 22 42 43 23 44 25 47 48 49 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 11 9 12 13 17 3 1 12 2 14 11 26 2 1 13 3 11 15 27 1 1 14 12 18 16 28 2 1 22 10 21 23 44 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 38 39 40 41 42 43 44 45 46 47 48 49 5.7524 5.5746 8.027 8.4225 6.6424 2.7688 4.3511 2.181 8.1437 3.5823 7.3347 6.5257 7.9225 6.8347 8.917 7.8347 6.7469 6.2469 9.5048 9.3238 5.1646 4.1701 3.7634 2.5878 2 6.0873 7.3437 7.1162 8.7334 9.5336 5.7453 5.8825 6.7485 5.1139 10.0064 9.8692 9.0032 8.7574 9.5759 9.8902 8.5934 5.7219 4.9937 4.4223 3.8345 2.5167 2.5016 1.6356 1.4984 0.4172 -0.5661 1.5162 -2.6352 1.5162 0.1036 -0.6009 0.9126 -0.8751 1.9307 -0.2873 -0.8751 0.5217 -1.8262 0.4172 -1.8262 0.5217 -2.6352 1.2262 -0.4964 1.2262 1.1217 0.2081 1.8262 2.6352 -1.3135 0.7439 -2.3786 -0.6835 0.3524 -2.2707 -3.1368 -2.9996 -0.9809 0.8618 1.7278 1.5906 -0.7485 -1.0628 -0.2442 1.7684 1.498 1.8222 1.6881 2.4971 -0.4628 2.9996 3.1368 2.2707 3 6 6 6 5 11 12 13 14 22 17 2 3 18 10 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 568 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733800400000000000000000000000000160000000000000000000000000000000001E04100800000DBCE5C006820802C00208080001901800000000000010000081880000021016208020044000073600B000019C9F40CE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-acetamido-3-[(3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-methyl-propyl]-4-methyl-5-oxo-pyrrolidine-2-carbonyl]sulfanyl-propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-acetamido-3-[[[(3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxo-2-pyrrolidinyl]-oxomethyl]thio]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>)-2-acetamido-3-[(3<I>S</I>,4<I>R</I>)-3-hydroxy-2-[(1<I>R</I>)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-acetamido-3-[(3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-acetamido-3-[(3S,4R)-4-methyl-2-[(1R)-2-methyl-1-oxidanyl-propyl]-3-oxidanyl-5-oxidanylidene-pyrrolidin-2-yl]carbonylsulfanyl-propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-acetamido-3-[[(3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-methyl-propyl]-5-keto-4-methyl-prolyl]thio]propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9+,10-,11+,15?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DAQAKHDKYAWHCG-IDRMDIHUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.13042228 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H24N2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C(C(NC1=O)(C(C(C)C)O)C(=O)SCC(C(=O)O)NC(=O)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]1[C@@H](C(NC1=O)([C@@H](C(C)C)O)C(=O)SC[C@@H](C(=O)O)NC(=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 178 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.13042228 25 5 4 1 0 0 0 0 1 -1