70575597 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 8 8 8 8 8 8 8 8 8 8 7 7 7 7 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 2 3 3 4 5 5 6 6 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 17 17 17 18 18 18 20 20 20 20 21 21 22 22 23 23 24 24 26 26 27 27 28 29 29 29 30 30 30 33 33 33 19 52 19 25 59 25 31 62 32 63 31 32 34 68 34 16 43 44 21 50 51 29 60 61 33 66 67 16 17 18 35 19 36 37 38 39 40 41 42 21 22 45 46 25 47 23 24 26 48 27 49 28 53 28 54 55 30 31 56 32 57 58 34 64 65 1 1 2 1 1 2 1 1 1 1 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 16 11 15 19 36 1 1 21 12 20 25 47 1 1 29 13 30 31 56 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 7.9409 8.807 10.972 9.24 4.8671 0.5369 4.001 1.403 1.403 2.269 9.673 10.972 3.135 4.001 10.539 9.673 11.405 10.539 8.807 9.24 10.106 9.24 8.374 10.106 10.106 8.374 10.106 9.24 3.135 2.269 4.001 1.403 3.135 2.269 10.539 9.136 11.095 11.942 11.715 11.159 10.539 9.919 9.136 10.2099 9.0279 8.6294 10.106 7.837 10.6429 11.509 10.972 7.404 7.837 10.6429 9.24 2.5981 2.6675 1.8705 10.972 2.5981 3.672 5.404 0 3.5335 2.7365 4.538 4.001 0.866 1.31 2.81 11.05 11.05 3.7525 4.2525 5.2525 2.7525 8.7525 7.2525 0.31 9.05 2.7525 8.2525 1.81 1.31 1.31 2.81 1.81 9.05 9.55 8.05 7.55 7.55 10.55 6.55 6.55 6.05 3.7525 4.2525 4.2525 3.7525 8.7525 8.2525 1.19 1 0.7731 1 1.8469 2.81 3.43 2.81 0 0 9.6326 8.9423 8.93 7.86 7.86 9.36 8.43 1.62 6.24 6.24 5.43 3.4425 4.7275 4.7275 11.67 2.4425 2.4425 4.0625 3.9425 9.2275 9.2275 8.5625 7.6325 8.4425 6 5 8 8 8 8 8 8 5 16 21 22 22 23 24 26 27 29 11 12 23 24 26 27 28 28 13 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 419 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BBC00000000000000000000000000000000000000300000000000000000010000001E00100800000D28C19804320880400200880220D208000200002000000888818000880A203A809111806000269000088807DBC8A08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methyl-butanoic acid;(2S)-2-amino-3-phenyl-propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;(2<I>S</I>)-2-aminobutanedioic acid;(2<I>S</I>)-2-amino-3-methylbutanoic acid;(2<I>S</I>)-2-amino-3-phenylpropanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-azanylbutanedioic acid;2-azanylethanoic acid;(2S)-2-azanyl-3-methyl-butanoic acid;(2S)-2-azanyl-3-phenyl-propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-aminoacetic acid;(2S)-2-amino-3-methyl-butyric acid;(2S)-2-amino-3-phenyl-propionic acid;(2S)-2-aminosuccinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H11NO2.C5H11NO2.C4H7NO4.C2H5NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-3(2)4(6)5(7)8;5-2(4(8)9)1-3(6)7;3-1-2(4)5/h1-5,8H,6,10H2,(H,11,12);3-4H,6H2,1-2H3,(H,7,8);2H,1,5H2,(H,6,7)(H,8,9);1,3H2,(H,4,5)/t8-;4-;2-;/m000./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NPNUEKSCQJFROR-SKUKVMHYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.22749329 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H34N4O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(C(=O)O)N.C1=CC=C(C=C1)CC(C(=O)O)N.C(C(C(=O)O)N)C(=O)O.C(C(=O)O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)[C@@H](C(=O)O)N.C1=CC=C(C=C1)C[C@@H](C(=O)O)N.C([C@@H](C(=O)O)N)C(=O)O.C(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 291 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.22749329 34 3 3 0 0 0 0 0 4 -1