76809 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 8 8 8 8 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 6 11 11 13 28 13 10 11 25 7 8 9 14 15 16 17 18 19 20 21 22 12 23 24 13 26 27 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 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 3.732 4.5981 8.9282 8.0622 5.4641 2.866 2 2.366 3.366 6.3301 4.5981 7.1962 8.0622 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 5.9316 6.7287 5.4641 7.5947 6.7976 9.4651 0.44 -1.06 0.44 -1.06 0.44 -0.06 -0.56 0.806 -0.926 -0.06 -0.06 0.44 -0.06 -0.0231 -0.87 -1.0969 1.116 1.343 0.496 -1.236 -1.463 -0.616 -0.5349 -0.5349 1.06 0.9149 0.9149 0.13 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 195 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C0723800000000000000000000000000000000000000000000000000000000000000001E00100800000C44C18004020802C006000800009018000000000000000000810800010000080000000C40000216000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(tert-butoxycarbonylamino)propanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]propanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-(tert-butoxycarbonylamino)propionic acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WCFJUSRQHZPVKY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 189.100108 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C8H15NO4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 189.209 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)OC(=O)NCCC(=O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(C)(C)OC(=O)NCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 75.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 189.100108 13 0 0 0 0 0 0 0 1 2