988 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 8 8 8 8 8 7 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 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 8 26 9 29 12 15 32 15 12 13 25 8 9 10 11 12 16 17 18 20 21 22 19 23 24 14 27 28 15 30 31 1 1 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 8 1 7 12 16 3 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 5.135 2.5369 6.001 10.3312 9.4651 6.8671 4.269 5.135 3.403 3.769 4.769 6.001 7.7331 8.5991 9.4651 5.8711 3.0044 3.8015 4.232 4.3059 3.459 3.232 5.079 5.3059 6.8671 5.672 7.3346 8.1316 2 8.9976 8.2006 10.8681 1.095 -0.405 -1.405 0.095 -1.405 0.095 -0.405 0.095 -0.905 0.461 -1.271 -0.405 -0.405 0.095 -0.405 0.52 -1.38 -1.38 -1.581 0.771 0.998 0.151 -1.808 -0.961 0.715 1.405 -0.8799 -0.8799 -0.715 0.5699 0.5699 -0.215 3 8 16 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 239 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0723800000000000000000000000000000000000000000000000000000000000000001E00100800000E14E18006020802C002000800019018020000000000000000814800000210180080000440000716009000002200000900000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]propanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[[3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[(2,4-dihydroxy-3,3-dimethyl-butanoyl)amino]propionic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 GHOKWGTUZJEAQD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 219.110673 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C9H17NO5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 219.23498 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(CO)C(C(=O)NCCC(=O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(CO)C(C(=O)NCCC(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 107 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 219.110673 15 1 0 1 0 0 0 0 1 2