ContaminantDB: Methylhippuric acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 05:23:33 UTC

Update Date

2016-11-09 01:21:13 UTC

Accession Number

CHEM034981

Identification

Common Name

Methylhippuric acid

Class

Small Molecule

Description

A glycine derivative that is the methyl ester of hippuric acid.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Hippurate methyl ester	ChEBI
Hippuric acid methyl ester	ChEBI
N-Benzoyl-glycine methyl ester	ChEBI
N-Benzoylglycine methyl ester	ChEBI
Hippate methyl ester	Generator
Hippic acid methyl ester	Generator
Methyl hippuric acid	Generator
Methylhippate	HMDB
Methylhippic acid	HMDB
Methyl (benzoylamino)acetate	HMDB
Methyl benzoylaminoacetate	HMDB
Methyl benzoylglycinate	HMDB
Methyl N-benzoylglycinate	HMDB
Methyl hippurate	HMDB

Chemical Formula

C₁₀H₁₁NO₃

Average Molecular Mass

193.199 g/mol

Monoisotopic Mass

193.074 g/mol

CAS Registry Number

1205-08-9

IUPAC Name

methyl 2-(phenylformamido)acetate

Traditional Name

methyl (phenylformamido)acetate

SMILES

COC(=O)CNC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)

InChI Key

XTKVNQKOTKPCKM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Methyl ester
Carboxylic acid ester
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

glycine derivative (CHEBI:70869 )
methyl ester (CHEBI:70869 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.82 g/L	ALOGPS
logP	0.96	ALOGPS
logP	0.67	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	14.93	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.4 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	50.89 m³·mol⁻¹	ChemAxon
Polarizability	19.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-0900000000-495f7967288f3bab6319	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-0e07edbacaf6ec332bcf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0900000000-5ea337b26aefe7d99263	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0a4i-0900000000-e67faa45b3c1bdbbf33a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0a6r-6900000000-493c458dac8fe21c8593	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0ar0-9710000000-7e497b3b437d120014ad	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0a4i-0902100000-a35144e3d3f28f6cdedf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-0902100000-a35144e3d3f28f6cdedf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-9200000000-8e560b4138252b1b7034	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a6r-4900000000-ea4bbe340263c88307d2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-9ef2ec7fd4e7489a7095	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-3900000000-8f0b80e955cf5a16443b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0a4l-0900000000-a211a9c162c4ea003d8c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-9200000000-7a892a4f5c40dc1684c7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-0a4l-0900000000-b6759e156faed1af594b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-3900000000-ab63c11d1d6878a59551	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-8665a5f35cccfcf4234a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-9300000000-6d66150db10972f0e246	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-2c603427f2601fe093b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-2900000000-c08b0b736ae0a886138e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056u-9100000000-e9e3c2489aa41abc4b04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1900000000-613f60966a740673aa73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9200000000-4c1da2556764d8da36cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-e8a8d127dd05bf7e49d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0900000000-c8ba3b5500a049639447	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-2900000000-2f5f2219f261b10131ef	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum