92258 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 8 8 8 8 7 7 6 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 13 13 15 15 16 16 17 17 18 18 19 12 32 11 12 14 7 11 25 14 34 35 8 12 20 9 21 22 14 23 24 11 13 26 27 15 16 17 28 18 29 19 30 19 31 33 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 5 8 12 20 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 5.4641 4.5981 3.732 7.1962 3.732 8.0622 4.5981 5.4641 6.3301 2.866 3.732 4.5981 2.866 7.1962 2 3.732 2 3.732 2.866 4.0611 5.0656 5.8626 6.7287 5.9316 3.1951 2.654 2.2554 1.4631 4.269 1.4631 4.269 5.4641 2.866 8.5991 8.0622 2.94 -0.56 2.94 -0.06 0.94 1.44 1.44 0.94 1.44 -0.56 -0.06 2.44 -1.56 0.94 -2.06 -2.06 -3.06 -3.06 -3.56 1.75 0.4651 0.4651 1.915 1.915 1.25 0.0226 -0.6677 -1.75 -1.75 -3.37 -3.37 3.56 -4.18 1.13 2.06 6 8 8 8 8 8 8 7 13 13 15 16 17 18 5 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 338 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371E0733800000000000000000000000000000000000000300000000000000000010000001E00100800000C28C19804300882C00200880221D218000200002000000888818800880A20328095318460002496009888079C9F808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-5-amino-5-oxo-2-[(1-oxo-2-phenylethyl)amino]pentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-5-amino-5-oxo-2-[(2-phenylacetyl)amino]pentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-5-azanyl-5-oxidanylidene-2-(2-phenylethanoylamino)pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-5-amino-5-keto-2-[(2-phenylacetyl)amino]valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JFLIEFSWGNOPJJ-JTQLQIEISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.11100700 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H16N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CC(=O)NC(CCC(=O)N)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CC(=O)N[C@@H](CCC(=O)N)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 264.11100700 19 1 1 0 0 0 0 0 1 -1