6950302 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 8 8 7 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 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 10 26 10 6 21 22 5 6 14 15 7 16 17 10 18 8 9 11 19 12 20 13 23 13 24 25 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 3 10 4 18 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 4.5981 5.4641 2.866 3.732 2.866 3.732 2.866 2 3.732 4.5981 2 3.732 2.866 3.9441 4.3426 2.654 2.2554 3.732 1.4631 4.269 2.866 2.3291 1.4631 4.269 2.866 5.135 2.845 1.345 1.845 0.345 -0.155 1.345 -1.155 -1.655 -1.655 1.845 -2.655 -2.655 -3.155 -0.2376 0.4527 0.4276 -0.2627 1.965 -1.345 -1.345 2.465 1.535 -2.965 -2.965 -3.775 3.155 5 8 8 8 8 8 8 6 7 7 8 9 11 12 3 8 9 11 12 13 13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 164 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0723000000000000000000000000000000000000000300000000000000000010000001E00100800000C28C19804300880400200880220D208000200002000000888818000880A203280911080600024900008880798C8B08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2-amino-4-phenyl-butanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2-amino-4-phenylbutanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2-amino-4-phenylbutanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2-azanyl-4-phenyl-butanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R)-2-amino-4-phenyl-butyric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 JTTHKOPSMAVJFE-SECBINFHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 179.094629 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C10H13NO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 179.21572 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)CCC(C(=O)O)N SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)CC[C@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 63.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 179.094629 13 1 1 0 0 0 0 0 1 1