70580485 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 8 8 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24 27 27 28 28 30 30 31 31 32 32 32 33 34 34 34 36 36 36 14 25 16 29 26 70 25 26 29 35 71 35 37 76 37 15 25 50 29 32 65 36 74 75 18 19 20 17 26 38 22 23 24 21 39 40 41 42 43 44 45 46 47 48 49 27 28 51 52 53 54 55 56 57 58 59 30 60 31 61 33 62 33 63 34 35 64 66 67 68 69 37 72 73 1 1 1 1 1 1 2 2 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 15 11 17 26 38 1 1 32 12 35 34 64 2 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 9.673 7.9409 10.539 10.539 9.673 8.807 12.2711 11.405 0.5369 1.403 8.807 9.673 3.135 10.539 8.807 7.0749 7.9409 11.405 10.039 11.039 7.9409 6.2089 6.5749 7.5749 9.673 9.673 8.807 7.0749 8.807 8.807 7.0749 10.539 7.9409 10.539 11.405 2.269 1.403 9.3439 7.7289 7.3304 11.715 11.942 11.095 10.5759 9.729 9.5021 10.5021 11.349 11.5759 8.27 5.8989 5.672 6.5189 7.1118 6.2649 6.038 7.038 7.8849 8.1118 9.3439 6.538 9.3439 6.538 10.539 9.673 7.9409 9.919 10.539 11.159 11.0759 12.808 2.6675 1.8705 3.672 3.135 0 6.62 12.643 4.12 5.12 2.62 11.143 12.143 13.643 7.334 5.834 5.12 12.643 6.834 7.12 4.12 12.143 3.62 7.62 7.986 6.254 2.62 11.643 13.009 11.2769 5.62 3.62 2.12 2.12 12.143 1.12 1.12 12.143 0.62 11.143 12.643 7.334 6.834 4.43 4.2026 3.5123 7.0831 7.93 8.1569 8.296 8.523 7.676 5.944 5.717 6.564 5.43 12.1799 11.333 11.106 13.319 13.5459 12.699 10.9669 10.74 11.5869 2.43 2.43 0.81 0.81 12.763 13.263 0 11.143 10.523 11.143 3.81 12.453 7.809 7.809 7.144 6.214 7.024 6 8 8 8 8 8 8 5 15 21 21 27 28 30 31 32 11 27 28 30 31 33 33 12 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 566 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3C00000000000000000000000000000000000000300000000000000000010000001E00100800000C6CC19804320882C00600880220D218000200002000000888818800890A20328091318C600024960018880798C8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-aminoacetic acid;(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoic acid;(2R)-2-(tert-butoxycarbonylamino)propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-aminoacetic acid;(2S)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-phenylpropanoic acid;(2R)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-aminoacetic acid;(2<I>S</I>)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;(2<I>R</I>)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-aminoacetic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanylethanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-aminoacetic acid;(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propionic acid;(2R)-2-(tert-butoxycarbonylamino)propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H19NO4.C8H15NO4.C2H5NO2/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10;1-5(6(10)11)9-7(12)13-8(2,3)4;3-1-2(4)5/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17);5H,1-4H3,(H,9,12)(H,10,11);1,3H2,(H,4,5)/t11-;5-;/m01./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BIBPCHJWPKDXFV-IFJCJQNSSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 529.26354445 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H39N3O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 529.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)O)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NC(CC1=CC=CC=C1)C(=O)O.C(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H](C(=O)O)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O.C(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 215 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 529.26354445 37 2 2 0 0 0 0 0 3 -1