439517 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 33 34 35 36 8 8 8 8 7 7 7 6 6 6 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 1 2 2 3 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 10 13 13 14 14 14 15 15 16 16 17 18 19 19 11 12 35 12 19 36 9 25 26 7 11 27 13 28 9 10 20 21 12 22 11 23 24 15 16 17 18 19 17 29 18 30 31 32 33 34 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 9 5 8 12 22 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 33 34 35 36 2.866 6.3301 4.5981 2 6.3301 3.732 2.866 4.5981 5.4641 4.5981 3.732 5.4641 2.866 2.866 2 3.732 2 3.732 2.866 4.386 3.9875 5.4641 4.8101 5.2087 6.8671 6.3301 4.269 2.3291 1.4631 4.269 1.4631 4.269 3.0781 3.4766 6.3301 2 1.75 4.75 4.75 -4.75 2.75 0.25 -0.25 2.75 3.25 1.75 1.25 4.25 -1.25 -3.25 -1.75 -1.75 -2.75 -2.75 -4.25 3.3326 2.6423 2.63 1.1674 1.8577 3.06 2.13 -0.06 0.06 -1.44 -1.44 -3.06 -3.06 -4.8326 -4.1423 5.37 -5.37 5 8 8 8 8 8 8 9 13 13 14 14 15 16 5 15 16 17 18 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 303 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800000000000000000000000000000000000000300000000000000000010000001E00180800000C28E1980630C880620200880225D258008204002002021AA881806C880A363280919180700064D00108D8079CD7210E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-[2-[4-(hydroxymethyl)phenyl]hydrazino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-[[4-(hydroxymethyl)phenyl]hydrazo]-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-5-[2-[4-(hydroxymethyl)phenyl]hydrazinyl]-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-[2-[4-(hydroxymethyl)phenyl]hydrazinyl]-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-5-[2-[4-(hydroxymethyl)phenyl]hydrazinyl]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-5-keto-5-[N'-(4-methylolphenyl)hydrazino]valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H17N3O4/c13-10(12(18)19)5-6-11(17)15-14-9-3-1-8(7-16)2-4-9/h1-4,10,14,16H,5-7,13H2,(H,15,17)(H,18,19)/t10-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SRSPQXBFDCGXIZ-JTQLQIEISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.12190603 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H17N3O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CO)NNC(=O)CCC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1CO)NNC(=O)CC[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 125 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 267.12190603 19 1 1 0 0 0 0 0 1 -1