6306 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 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 22 9 5 20 21 5 6 7 10 9 11 8 12 13 14 15 16 17 18 19 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 7 6 10 2 1 5 3 4 9 11 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 2.5369 3.403 4.269 5.135 4.269 6.001 5.135 6.8671 3.403 5.672 4.8059 5.6025 6.3996 5.755 5.135 4.515 7.1771 7.404 6.5571 3.732 4.8059 2 -0.095 1.405 -1.095 0.405 -0.095 -0.095 1.405 0.405 0.405 0.715 -0.405 -0.5699 -0.5699 1.405 2.025 1.405 -0.1319 0.715 0.9419 -1.405 -1.405 0.215 5 6 4 5 7 3 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 103 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0623000000000000000000000000000000000000000000000000000000000000000001E00100800000D28C180040208004002000800009008000000000000000000818000000200120080000040000410000000008800000A00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3S)-2-amino-3-methyl-pentanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3S)-2-amino-3-methylpentanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3S)-2-amino-3-methylpentanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3S)-2-azanyl-3-methyl-pentanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3S)-2-amino-3-methyl-valeric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 AGPKZVBTJJNPAG-WHFBIAKZSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.7 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 CCC(C)C(C(=O)O)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC[C@H](C)[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 63.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 131.094629 9 2 2 0 0 0 0 0 1 1