2.0 2012-05-31 14:25:38 -0600 2015-06-03 17:19:14 -0600 ECMDB20065 M2MDB000914 3-Carbamoyl-2-phenylpropionaldehyde 3-carbamoyl-2-phenylpropionaldehyde belongs to the class of Phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde. (inferred from compound structure) (3-oxo-2-phenyl-propyl) carbamate (3-oxo-2-Phenyl-propyl) carbamic acid (3-oxo-2-phenylpropyl) carbamate (3-oxo-2-Phenylpropyl) carbamic acid C10H11NO3 193.1992 193.073893223 3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanal 3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanal OC(=N)OCC(C=O)C1=CC=CC=C1 InChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13) XUCMSYZLYLONTH-UHFFFAOYSA-N Outer membrane Inner membrane logp 0.79 ALOGPS logs -2.67 ALOGPS solubility 4.15e-01 g/l ALOGPS logp 1.61 ChemAxon pka_strongest_acidic 8.13 ChemAxon pka_strongest_basic 4.67 ChemAxon iupac 3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanal ChemAxon average_mass 193.1992 ChemAxon mono_mass 193.073893223 ChemAxon smiles OC(=N)OCC(C=O)C1=CC=CC=C1 ChemAxon formula C10H11NO3 ChemAxon inchi InChI=1S/C10H11NO3/c11-10(13)14-7-9(6-12)8-4-2-1-3-5-8/h1-6,9H,7H2,(H2,11,13) ChemAxon inchikey XUCMSYZLYLONTH-UHFFFAOYSA-N ChemAxon polar_surface_area 70.38 ChemAxon refractivity 61.82 ChemAxon polarizability 19.33 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 36038 Specdb::CMs 48158 Specdb::CMs 152971 Specdb::NmrOneD 258328 Specdb::NmrOneD 258329 Specdb::NmrOneD 258330 Specdb::NmrOneD 258331 Specdb::NmrOneD 258332 Specdb::NmrOneD 258333 Specdb::NmrOneD 258334 Specdb::NmrOneD 258335 Specdb::NmrOneD 258336 Specdb::NmrOneD 258337 Specdb::NmrOneD 258338 Specdb::NmrOneD 258339 Specdb::NmrOneD 258340 Specdb::NmrOneD 258341 Specdb::NmrOneD 258342 Specdb::NmrOneD 258343 Specdb::NmrOneD 258344 Specdb::NmrOneD 258345 Specdb::NmrOneD 258346 Specdb::NmrOneD 258347 Specdb::MsMs 27755 Specdb::MsMs 27756 Specdb::MsMs 27757 Specdb::MsMs 34313 Specdb::MsMs 34314 Specdb::MsMs 34315 Specdb::MsMs 3225109 Specdb::MsMs 3225110 Specdb::MsMs 3225111 Specdb::MsMs 3225112 Specdb::MsMs 3225113 Specdb::MsMs 3225114 21350391 19250426 C16587 Kanehisa, M., Goto, S., Sato, Y., Furumichi, M., Tanabe, M. (2012). "KEGG for integration and interpretation of large-scale molecular data sets." Nucleic Acids Res 40:D109-D114. 22080510 S-(hydroxymethyl)glutathione dehydrogenase P25437 FRMA_ECOLI frmA http://ecmdb.ca/proteins/P25437.xml Alcohol dehydrogenase, propanol-preferring P39451 ADHP_ECOLI adhP http://ecmdb.ca/proteins/P39451.xml 2-Phenyl-1,3-propanediol monocarbamate + NAD <> 3-Carbamoyl-2-phenylpropionaldehyde + NADH + Hydrogen ion R08306