Showing Compound L-Phenylalanyl-L-hydroxyproline (FDB027948)

Record Information

Version

1.0

Creation date

2011-09-21 01:32:26 UTC

Update date

2015-07-21 06:59:17 UTC

Primary ID

FDB027948

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

L-Phenylalanyl-L-hydroxyproline

Description

Phenylalanyl-Hydroxyproline belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Phenylalanyl-Hydroxyproline is a very strong basic compound (based on its pKa).

CAS Number

Not Available

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-(2-Amino-3-phenylpropanoyl)-4-hydroxypyrrolidine-2-carboxylate	Generator
F-HP Dipeptide	HMDB
FHP Dipeptide	HMDB
Phe-hpro	HMDB
Phe-Hyp	hmdb
Phenylalanine hydroxyproline dipeptide	HMDB
Phenylalanine-hydroxyproline dipeptide	HMDB
Phenylalanylhydroxyproline	hmdb

Showing 1 to 8 of 8 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.72 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-2.6	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.86 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	71.42 m³·mol⁻¹	ChemAxon
Polarizability	27.74 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H18N2O4

IUPAC name

1-(2-amino-3-phenylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid

InChI Identifier

InChI=1S/C14H18N2O4/c15-11(6-9-4-2-1-3-5-9)13(18)16-8-10(17)7-12(16)14(19)20/h1-5,10-12,17H,6-8,15H2,(H,19,20)

InChI Key

WJSNJMXOBDSZDL-UHFFFAOYSA-N

Isomeric SMILES

NC(CC1=CC=CC=C1)C(=O)N1CC(O)CC1C(O)=O

Average Molecular Weight

278.3037

Monoisotopic Molecular Weight

278.126657074

Classification

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Proline or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid
Pyrrolidine carboxylic acid or derivatives
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Carboxamide group
Amino acid
Amino acid or derivatives
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxygen compound
Primary aliphatic amine
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Primary amine
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Source:

Endogenous

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	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	L-Phenylalanyl-L-hydroxyproline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4l-9610000000-3db60c76954b7b03afd3	Spectrum
Predicted GC-MS	L-Phenylalanyl-L-hydroxyproline, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ab9-3819000000-aa1cd11467ec6ec77b64	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0190000000-3c08a0dd9a692666aa50	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03k9-0960000000-81d02e8481052f3f9c03	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ir3-6900000000-2fcdcd32fee8e2980357	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-0090000000-078461125357a987bc4b	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05o0-2490000000-84024c6fd2502756db35	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01si-9600000000-3b0f0dfe0cf4428c61f2	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

53480675

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB28996

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

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

Showing 0 to 0 of 0 entries

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 L-Phenylalanyl-L-hydroxyproline (FDB027948)

Structure for FDB027948 (L-Phenylalanyl-L-hydroxyproline)