23724570 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 8 8 8 8 8 7 7 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 13 15 31 15 16 32 16 11 13 26 10 29 30 9 10 17 18 13 19 20 15 21 12 22 23 14 24 25 16 27 28 2 1 1 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 1 1 1 10 7 8 15 21 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 6.3301 8.0622 7.1962 2.866 2 4.5981 5.4641 6.3301 5.4641 6.3301 4.5981 3.732 5.4641 3.732 7.1962 2.866 6.5422 6.9407 5.252 4.8535 5.7932 4.8101 5.2087 3.52 3.1215 4.0611 3.9441 4.3426 4.9272 5.4641 8.5991 2.3291 -0.095 2.905 4.405 -4.095 -2.595 -0.095 3.405 1.905 1.405 2.905 -1.095 -1.595 0.405 -2.595 3.405 -3.095 1.3224 2.0127 1.9876 1.2973 2.595 -1.6776 -0.9873 -1.0124 -1.7027 0.215 -3.1776 -2.4873 3.095 4.025 3.215 -4.405 6 10 7 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 267 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371E0733800000000000000000000000000000000000000000000000000000000000000001E00100800000828C18004000802C00200080001901800000000000000000081880000020012008000044000041600800000BC17020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-5-(3-carboxypropylamino)-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-5-(3-carboxypropylamino)-5-oxopentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-amino-5-(3-carboxypropylamino)-5-oxopentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-5-(3-carboxypropylamino)-5-oxopentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azanyl-5-oxidanylidene-5-[(4-oxidanyl-4-oxidanylidene-butyl)amino]pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-amino-5-(3-carboxypropylamino)-5-keto-valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H16N2O5/c10-6(9(15)16)3-4-7(12)11-5-1-2-8(13)14/h6H,1-5,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MKYPKZSGLSOGLL-LURJTMIESA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.10592162 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H16N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(=O)O)CNC(=O)CCC(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(=O)O)CNC(=O)CC[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 232.10592162 16 1 1 0 0 0 0 0 1 -1