1241420 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 8 8 8 7 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 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 11 12 12 12 10 27 10 11 7 11 23 6 8 9 13 7 14 15 10 16 17 18 19 20 21 22 12 24 25 26 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 7 4 10 6 16 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 6.3301 5.4641 2.866 3.732 5.4641 4.5981 4.5981 5.4641 6.3301 5.4641 2.866 2 5.4641 3.9875 4.386 4.5981 4.8441 5.4641 6.0841 6.6401 6.8671 6.0201 3.732 2.31 1.4631 1.69 6.8671 0.5 2 -0.5 1 -1 -0.5 0.5 -2 -0.5 1 0.5 1 -0.38 -0.3923 -1.0826 1.12 -2 -2.62 -2 -1.0369 -0.19 0.0369 1.62 1.5369 1.31 0.4631 0.81 5 7 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 177 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371C0723000000000000000000000000000000000000000000000000000000000000000001E00100800000D28C18004020802C002000800019018000000000000000000818800000200120080200440000416009000008800000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-acetamido-4-methyl-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-acetamido-4-methylpentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-2-acetamido-4-methylpentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-acetamido-4-methylpentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-acetamido-4-methyl-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-2-acetamido-4-methyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WXNXCEHXYPACJF-SSDOTTSWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 173.10519334 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H15NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 173.21 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(C(=O)O)NC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C[C@H](C(=O)O)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 173.10519334 12 1 1 0 0 0 0 0 1 -1