Showing Compound N-Acetylvaline (FDB028427)

Record Information

Version

1.0

Creation date

2011-09-21 01:39:38 UTC

Update date

2015-07-21 06:59:25 UTC

Primary ID

FDB028427

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

N-Acetylvaline

Description

N-Acetylvaline belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. N-Acetylvaline is an extremely weak basic (essentially neutral) compound (based on its pKa).

CAS Number

3067-19-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-[(1-Hydroxyethylidene)amino]-3-methylbutanoate	Generator
Acetyl-val	HMDB
Acetylvaline	HMDB
N-Acetyl-D,L-valine	HMDB
N-Acetyl-DL-valine	MeSH
N-Acetyl-valine	HMDB
n-acetyl-Valine	hmdb
N-Acetylvaline	MeSH
N-Acetylvaline, (D)-isomer	HMDB
N-Acetylvaline, (L)-isomer	HMDB

Showing 1 to 10 of 10 entries

Predicted Properties

Property	Value	Source
Water Solubility	25.6 g/L	ALOGPS
logP	0.29	ALOGPS
logP	0.13	ChemAxon
logS	-0.79	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	38.94 m³·mol⁻¹	ChemAxon
Polarizability	16.25 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

C7H13NO3

IUPAC name

2-acetamido-3-methylbutanoic acid

InChI Identifier

InChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)

InChI Key

IHYJTAOFMMMOPX-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C(NC(C)=O)C(O)=O

Average Molecular Weight

159.183

Monoisotopic Molecular Weight

159.089543287

Classification

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid 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

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Valine or derivatives
Branched fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
Acetamide
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Biological location:

Biofluid and excreta:

Feces

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
GC-MS	N-Acetylvaline, non-derivatized, GC-MS Spectrum	splash10-03di-0910000000-eb15d3e402321f301a5b	Spectrum
GC-MS	N-Acetylvaline, non-derivatized, GC-MS Spectrum	splash10-03di-1900000000-f13ad129a67fb49cd5f1	Spectrum
GC-MS	N-Acetylvaline, non-derivatized, GC-MS Spectrum	splash10-03di-0910000000-eb15d3e402321f301a5b	Spectrum
GC-MS	N-Acetylvaline, non-derivatized, GC-MS Spectrum	splash10-03di-1900000000-f13ad129a67fb49cd5f1	Spectrum
Predicted GC-MS	N-Acetylvaline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9200000000-ead41a75d035f64f00af	Spectrum
Predicted GC-MS	N-Acetylvaline, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dl-9200000000-85fc820d3b31d104d0d9	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1900000000-005734d78b1bc67d8c9f	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-022c-8900000000-459b58d3b90223f9a8bd	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05fr-9100000000-f14bf768a4415ca5f463	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-0900000000-04e7cd95a213046c8ffc	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0cdi-3900000000-a1f26800f76254f0d72a	2017-09-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9100000000-aa3dbaf43a198fc16372	2017-09-01	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

198159

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

227752

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB11757

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

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Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

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Showing 1 to 3 of 3 entries

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

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References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound N-Acetylvaline (FDB028427)

Structure for FDB028427 (N-Acetylvaline)