72172 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 40 41 42 43 44 45 46 8 8 8 8 7 7 6 6 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 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 22 11 40 13 17 45 17 9 13 31 10 38 39 8 9 23 24 14 15 25 17 26 11 12 27 13 28 16 29 30 32 33 34 35 36 37 18 19 20 41 21 42 22 43 22 44 46 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 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 5 7 17 26 1 1 10 6 11 12 27 1 1 11 1 10 13 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 40 41 42 43 44 45 46 2.866 5.4641 6.3301 4.5981 4.5981 4.5981 6.3301 7.1962 5.4641 3.732 3.732 2.866 4.5981 8.0622 7.1962 2.866 5.4641 3.732 2 3.732 2 2.866 5.9316 6.7287 6.6592 5.4641 3.732 3.732 2.654 2.2554 4.0611 7.7522 8.5991 8.3722 7.8162 7.1962 6.5762 5.135 4.5981 2.866 4.269 1.4631 4.269 1.4631 6.3301 2.866 0.69 0.19 3.69 3.69 1.69 -1.31 1.69 2.19 2.19 -0.81 0.19 -1.31 0.69 1.69 3.19 -2.31 3.19 -2.81 -2.81 -3.81 -3.81 -4.31 1.215 1.215 2.5 1.57 -1.43 0.81 -0.7274 -1.4177 2 1.1531 1.38 2.2269 3.19 3.81 3.19 -1 -1.93 1.31 -2.5 -2.5 -4.12 -4.12 4.31 -4.93 6 6 6 8 8 8 8 8 8 9 10 11 16 16 18 19 20 21 5 6 1 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 367 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371E07B3800000000000000000000000000000000000000300000000000000000010000001E00100800000D3CE19806320882C00200880221D21802020000200000088881C800880A303A80D13184600024960098880798C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-1-oxo-4-phenylbutyl]amino]-4-methylpentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>)-2-[[(2<I>S</I>,3<I>R</I>)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S,3R)-3-azanyl-2-oxidanyl-4-phenyl-butanoyl]amino]-4-methyl-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenyl-butanoyl]amino]-4-methyl-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VGGGPCQERPFHOB-RDBSUJKOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.17360725 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H24N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CC(C(=O)O)NC(=O)C(C(CC1=CC=CC=C1)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.17360725 22 3 3 0 0 0 0 0 1 2