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Record Information
Version	2.0
Creation Date	2012-05-31 14:25:38 -0600
Update Date	2015-06-03 17:19:14 -0600
Secondary Accession Numbers	ECMDB20065
Identification
Name:	3-Carbamoyl-2-phenylpropionaldehyde
Description	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)
Structure	MOLSDF3D-SDFPDBSMILESInChI View 3D Structure × Structure for #<Compound:0xab389978> Close
Synonyms:	(3-oxo-2-phenyl-propyl) carbamate (3-oxo-2-Phenyl-propyl) carbamic acid (3-oxo-2-phenylpropyl) carbamate (3-oxo-2-Phenylpropyl) carbamic acid
Chemical Formula:	C10H11NO3
Weight:	Average: 193.1992 Monoisotopic: 193.073893223
InChI Key:	XUCMSYZLYLONTH-UHFFFAOYSA-N
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)
CAS number:	Not Available
IUPAC Name:	3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanal
Traditional IUPAC Name:	3-(C-hydroxycarbonimidoyloxy)-2-phenylpropanal
SMILES:	OC(=N)OCC(C=O)C1=CC=CC=C1
Chemical Taxonomy
Description	belongs to the class of organic compounds known as phenylacetaldehydes. Phenylacetaldehydes are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
Kingdom	Organic compounds
Super Class	Benzenoids
Class	Benzene and substituted derivatives
Sub Class	Phenylacetaldehydes
Direct Parent	Phenylacetaldehydes
Alternative Parents	Carbamate esters Organic carbonic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Aldehydes
Substituents	Phenylacetaldehyde Carbamic acid ester Carbonic acid derivative Organic nitrogen compound Organic oxygen compound Organopnictogen compound Organic oxide Hydrocarbon derivative Organooxygen compound Organonitrogen compound Carbonyl group Aldehyde Aromatic homomonocyclic compound
Molecular Framework	Aromatic homomonocyclic compounds
External Descriptors	phenylacetaldehydes (CHEBI:80586 )
Physical Properties
State:	Not Available
Charge:	0
Melting point:	Not Available
Experimental Properties:	Property Value Source
Predicted Properties	Property Value Source Water Solubility 0.41 g/L ALOGPS logP 0.79 ALOGPS logP 1.61 ChemAxon logS -2.7 ALOGPS pKa (Strongest Acidic) 8.13 ChemAxon pKa (Strongest Basic) 4.67 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 70.38 Ų ChemAxon Rotatable Bond Count 5 ChemAxon Refractivity 61.82 m³·mol⁻¹ ChemAxon Polarizability 19.33 ų ChemAxon Number of Rings 1 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule Yes ChemAxon
Biological Properties
Cellular Locations:	Cytoplasm
Reactions:	2-Phenyl-1,3-propanediol monocarbamate + NAD <> 3-Carbamoyl-2-phenylpropionaldehyde + NADH + Hydrogen ion
SMPDB Pathways:	Not Available
KEGG Pathways:	Not Available
EcoCyc Pathways:	Not Available
Concentrations
	Not Available
Spectra
Spectra:	Spectrum Type Description Splash Key Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive splash10-00kf-6900000000-fa874ebe5fa0b2992a34 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive splash10-01b9-5910000000-2ab47f25286068a97430 View in MoNA Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive Not Available View in JSpectraViewer Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0006-1900000000-861f03fd06b28adf2d72 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-001l-3900000000-859068b6eca74fe65e60 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0kc6-9500000000-a623a0b728a68f882045 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-0006-9300000000-d41c87d7b6b803965ef7 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0006-9100000000-11125679c7a2d9d81380 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-0006-9100000000-46659e8588bdd7fe72ec View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0a4i-0900000000-d1a5a04766c8392eb635 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0a4i-0900000000-81f45df7ba9401a9ec6a View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0006-9400000000-730a4ef0832cd02094db View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Negative splash10-00kf-8900000000-9461db8c23907bb9b1fb View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Negative splash10-0006-9000000000-c44fc3a2c5e7875c71f1 View in MoNA Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Negative splash10-00kf-9700000000-d7067c68a367e9050191 View in MoNA 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer 1D NMR 13C NMR Spectrum Not Available View in JSpectraViewer 1D NMR 1H NMR Spectrum Not Available View in JSpectraViewer
References
References:	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. Pubmed: 22080510
Synthesis Reference:	Not Available
Material Safety Data Sheet (MSDS)	Not Available
Links
External Links:	Resource Link CHEBI ID 80586 HMDB ID HMDB0060366 Pubchem Compound ID 21350391 Kegg ID C16587 ChemSpider ID 19250426 Wikipedia ID Not Available BioCyc ID Not Available

Enzymes