89862 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 37 38 39 8 8 8 8 8 7 7 6 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 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 13 13 15 15 16 16 18 18 19 19 20 21 21 21 14 21 12 14 17 39 17 8 12 25 13 33 34 9 14 22 10 23 24 15 16 12 13 26 27 17 28 18 29 19 30 20 31 20 32 35 36 37 38 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 8 6 9 14 22 1 1 13 7 11 17 28 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 37 38 39 5.4641 5.4641 4.5981 6.3301 4.5981 3.732 6.3301 3.732 2.866 2.866 4.5981 4.5981 5.4641 4.5981 2 3.732 5.4641 2 3.732 2.866 6.3301 4.269 2.654 2.2554 3.1951 4.386 3.9875 5.4641 1.4631 4.269 1.4631 4.269 6.8671 6.3301 2.866 6.0201 6.8671 6.6401 6.3301 -0.81 0.19 -2.31 3.69 3.69 0.19 1.69 -0.81 -1.31 -2.31 1.69 0.69 2.19 -1.31 -2.81 -2.81 3.19 -3.81 -3.81 -4.31 -1.31 -0.5 -0.7274 -1.4177 0.5 2.2726 1.5823 1.57 -2.5 -2.5 -4.12 -4.12 2 1.07 -4.93 -1.8469 -1.62 -0.7731 4.31 6 8 8 5 8 8 8 8 8 10 10 13 15 16 18 19 6 15 16 7 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 380 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733800000000000000000000000000000000000000300000000000000000010000001E00100800000C28C19806320882C00600880221D218000200002000000888818800880A203A80D131856000249600988807BFC8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-4-[[(1S)-1-benzyl-2-methoxy-2-oxo-ethyl]amino]-4-oxo-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-amino-4-[[(2<I>S</I>)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-azanyl-4-[[(2S)-1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-oxidanylidene-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-amino-4-[[(1S)-1-benzyl-2-keto-2-methoxy-ethyl]amino]-4-keto-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-12(17)8-10(15)13(18)19/h2-6,10-11H,7-8,15H2,1H3,(H,16,17)(H,18,19)/t10-,11-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SHHIPKDJQYIJJF-QWRGUYRKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.12157168 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H18N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 119 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 294.12157168 21 2 2 0 0 0 0 0 1 -1