439378 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 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 11 11 11 12 12 12 9 10 26 10 9 11 18 7 19 20 7 8 13 14 10 15 9 16 17 12 21 22 23 24 25 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 6 10 15 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 4.5981 6.3301 5.4641 2.866 3.732 4.5981 4.5981 3.732 3.732 5.4641 2.866 2 4.8101 5.2087 4.5981 3.52 3.1215 2.3291 3.1951 3.732 3.0781 3.4766 1.69 1.4631 2.31 6.8671 -1.5 1.5 3 -1.5 2 0.5 1.5 0 -1 2 -2.5 -3 -0.0826 0.6077 2.12 0.5826 -0.1077 -1.19 1.69 2.62 -3.0826 -2.3923 -2.4631 -3.31 -3.5369 1.81 6 7 5 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0633000000000000000000000000000000000000000000000000000000000000000001E00100800000828C18004020802C002000800019018000000000000000000818800000200120080000440000416008000009C17020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-5-(ethylamino)-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-azanyl-5-(ethylamino)-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-amino-5-(ethylamino)-5-keto-valeric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DATAGRPVKZEWHA-YFKPBYRVSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -3.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 174.100442 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C7H14N2O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 174.19766 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCNC(=O)CCC(C(=O)O)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCNC(=O)CC[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 92.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 174.100442 12 1 1 0 0 0 0 0 1 2