Showing Compound Alanylglycine (FDB024146)

Record Information

Version

1.0

Creation date

2011-09-21 00:40:35 UTC

Update date

2015-07-21 06:58:00 UTC

Primary ID

FDB024146

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Alanylglycine

Description

Alanylglycine 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. Alanylglycine is a very strong basic compound (based on its pKa).

CAS Number

687-69-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
((2-Aminopropanoyl)amino)acetic acid	HMDB
((2-aminopropanoyl)amino)acetic acid	hmdb
a-g Dipeptide	HMDB
AG dipeptide	HMDB
Ala-gly	HMDB, MeSH
Ala-Gly	hmdb
Alanine glycine dipeptide	HMDB
Alanine-glycine dipeptide	HMDB
Alanylglycine monohydrobromide, (L)-isomer	MeSH, HMDB
Alanylglycine, (D)-isomer	MeSH, HMDB

Showing 1 to 10 of 23 entries

Predicted Properties

Property	Value	Source
Water Solubility	68.3 g/L	ALOGPS
logP	-2.9	ALOGPS
logP	-3.9	ChemAxon
logS	-0.33	ALOGPS
pKa (Strongest Acidic)	3.66	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.42 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	33.3 m³·mol⁻¹	ChemAxon
Polarizability	13.83 Å³	ChemAxon
Number of Rings	0	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

C5H10N2O3

IUPAC name

2-(2-aminopropanamido)acetic acid

InChI Identifier

InChI=1S/C5H10N2O3/c1-3(6)5(10)7-2-4(8)9/h3H,2,6H2,1H3,(H,7,10)(H,8,9)

InChI Key

CXISPYVYMQWFLE-UHFFFAOYSA-N

Isomeric SMILES

CC(N)C(=O)NCC(O)=O

Average Molecular Weight

146.1445

Monoisotopic Molecular Weight

146.069142196

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
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Amino acid
Monocarboxylic acid or derivatives
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Primary aliphatic amine
Organic nitrogen compound
Carbonyl group
Primary amine
Organic oxygen compound
Hydrocarbon derivative
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	Alanylglycine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9100000000-26ffe88bee5ad84a50fb	Spectrum
Predicted GC-MS	Alanylglycine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-9300000000-9e3d09e2fc7eb4f8a94d	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-5900000000-8fa075fdba9c7139d887	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-4d30c875ef57916f7e13	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9000000000-3d835db294387984e9c1	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-b5286fb050c724bc01d6	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dj-7900000000-192cacfc6784977ccfce	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9000000000-353a9bff034602637249	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

71426

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

79094

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB28687

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

Anatidae	Expected but not quantified	Not Available	HMDB
Beefalo	Expected but not quantified	Not Available	HMDB
Bison	Expected but not quantified	Not Available	HMDB
Buffalo	Expected but not quantified	Not Available	HMDB
Cattle (Beef, Veal)	Expected but not quantified	Not Available	HMDB
Chicken	Expected but not quantified	Not Available	HMDB
Columbidae (Dove, Pigeon)	Expected but not quantified	Not Available	HMDB
Deer	Expected but not quantified	Not Available	HMDB
Domestic goat	Expected but not quantified	Not Available	HMDB
Domestic pig	Expected but not quantified	Not Available	HMDB