6934188 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 3 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 4 14 15 16 5 6 10 7 8 11 9 12 13 17 18 19 20 21 22 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 3 5 6 10 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 2.866 2 4.5981 3.732 2.866 3.732 2 2.866 2.866 3.732 2.866 3.9441 4.3426 5.135 4.9081 4.2881 1.69 1.4631 2.31 3.486 2.866 2.246 -2 -0.5 1 0.5 1 -0.5 0.5 2 -1 1.12 0.38 -1.0826 -0.3923 1.31 0.4631 1.5369 1.0369 0.19 -0.0369 2 2.62 2 6 4 3 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 95.7 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0623000000000000000000000000000000000000000000000000000000000000000001E00100000000D28C1800402080040000008000090080000000000000000008100000000001A0000000000000610000000008800000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R)-3-azaniumyl-4-methyl-pentanoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R)-3-ammonio-4-methylpentanoate IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R)-3-azaniumyl-4-methylpentanoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R)-3-azaniumyl-4-methyl-pentanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R)-3-ammonio-4-methyl-valerate InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 GLUJNGJDHCTUJY-RXMQYKEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 131.094629 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C6H13NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 131.17292 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)C(CC(=O)[O-])[NH3+] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)[C@@H](CC(=O)[O-])[NH3+] Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 67.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 131.094629 9 1 1 0 0 0 0 0 1 1