Showing Compound Methyl N-(3-phenylpropanoyl)anthranilate (FDB010822)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:19 UTC

Update date

2018-05-28 22:25:08 UTC

Primary ID

FDB010822

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl N-(3-phenylpropanoyl)anthranilate

Description

2-[Methyl(3-phenylpropanoyl)amino]benzoic acid belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Based on a literature review very few articles have been published on 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid.

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-(Methyl-(3-phenylpropanoyl)amino)benzoic acid	HMDB
2-(N-Methyl-3-phenylpropanamido)benzoate	Generator
2-[Methyl(3-phenylpropanoyl)amino]benzoate	Generator
2-[Methyl(3-phenylpropanoyl)amino]benzoic acid	db_source
Methyl N-(3-phenylpropanoyl)anthranilate	manual
Methyl N-(3-phenylpropanoyl)anthranilic acid	Generator

Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.068 g/L	ALOGPS
logP	2.88	ALOGPS
logP	3.01	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.62 m³·mol⁻¹	ChemAxon
Polarizability	30.22 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C17H17NO3

IUPAC name

2-(N-methyl-3-phenylpropanamido)benzoic acid

InChI Identifier

InChI=1S/C17H17NO3/c1-18(15-10-6-5-9-14(15)17(20)21)16(19)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,20,21)

InChI Key

APLMLPAZZRMWPT-UHFFFAOYSA-N

Isomeric SMILES

CN(C(=O)CCC1=CC=CC=C1)C1=CC=CC=C1C(O)=O

Average Molecular Weight

283.3218

Monoisotopic Molecular Weight

283.120843415

Classification

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
Benzoic acid
Anilide
Benzoyl
Vinylogous amide
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
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

Not Available

Ontology

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 72.07%; H 6.05%; N 4.94%; O 16.94%	DFC
Melting Point	Mp 107°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Methyl N-(3-phenylpropanoyl)anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0k9x-4930000000-5adc2420c1af337282e9	Spectrum
Predicted GC-MS	Methyl N-(3-phenylpropanoyl)anthranilate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ac3-9682000000-a6dccb29d8fcf7a56c72	Spectrum
Predicted GC-MS	Methyl N-(3-phenylpropanoyl)anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Methyl N-(3-phenylpropanoyl)anthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-0390000000-77224f7e1f63664e4605	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053r-0950000000-2d3fb4238e3bb4bea45f	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-3900000000-75b2c42089a4797c2ef0	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-0090000000-a9e96e56153c0aab5ba7	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0490000000-9ddc9137225ea9fd6b6c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pc0-1910000000-96d1d9bd1bf2f08af741	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00lr-2980000000-8401138a27b25a849621	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-1930000000-cfbe5e60144cf0143e89	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1900000000-fe480ab982abb9a11a74	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0190000000-f1d3bcebb51d3dc423b0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0080-0590000000-ee64bf11156b5b54505c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ke9-6950000000-2fd03b59392059c18636	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8716332

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10540941

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32845

CRC / DFC (Dictionary of Food Compounds) ID

FCT07-M:FOV89-C

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

No data available in table

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Methyl N-(3-phenylpropanoyl)anthranilate (FDB010822)

Structure for FDB010822 (Methyl N-(3-phenylpropanoyl)anthranilate)