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Showing Compound N-Acetylvaline (FDB028427)

Record Information
Version1.0
Creation date2011-09-21 01:39:38 UTC
Update date2015-07-21 06:59:25 UTC
Primary IDFDB028427
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Acetylvaline
DescriptionN-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 Number3067-19-4
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
AcetylvalineHMDB
N-Acetyl-valineHMDB
N-Acetyl-D,L-valineHMDB
Acetyl-valHMDB
N-Acetylvaline, (D)-isomerHMDB
N-Acetylvaline, (L)-isomerHMDB
2-[(1-Hydroxyethylidene)amino]-3-methylbutanoateGenerator
N-AcetylvalineMeSH
N-Acetyl-DL-valineMeSH
n-acetyl-Valinehmdb
Predicted Properties
PropertyValueSource
Water Solubility25.6 g/LALOGPS
logP0.29ALOGPS
logP0.13ChemAxon
logS-0.79ALOGPS
pKa (Strongest Acidic)4.11ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.94 m³·mol⁻¹ChemAxon
Polarizability16.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H13NO3
IUPAC name2-acetamido-3-methylbutanoic acid
InChI IdentifierInChI=1S/C7H13NO3/c1-4(2)6(7(10)11)8-5(3)9/h4,6H,1-3H3,(H,8,9)(H,10,11)
InChI KeyIHYJTAOFMMMOPX-UHFFFAOYSA-N
Isomeric SMILESCC(C)C(NC(C)=O)C(O)=O
Average Molecular Weight159.183
Monoisotopic Molecular Weight159.089543287
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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSN-Acetylvaline, non-derivatized, GC-MS Spectrumsplash10-03di-0910000000-eb15d3e402321f301a5bSpectrum
GC-MSN-Acetylvaline, non-derivatized, GC-MS Spectrumsplash10-03di-1900000000-f13ad129a67fb49cd5f1Spectrum
GC-MSN-Acetylvaline, non-derivatized, GC-MS Spectrumsplash10-03di-0910000000-eb15d3e402321f301a5bSpectrum
GC-MSN-Acetylvaline, non-derivatized, GC-MS Spectrumsplash10-03di-1900000000-f13ad129a67fb49cd5f1Spectrum
Predicted GC-MSN-Acetylvaline, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9200000000-ead41a75d035f64f00afSpectrum
Predicted GC-MSN-Acetylvaline, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dl-9200000000-85fc820d3b31d104d0d9Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1900000000-005734d78b1bc67d8c9f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-022c-8900000000-459b58d3b90223f9a8bd2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-9100000000-f14bf768a4415ca5f4632017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0bt9-0900000000-04e7cd95a213046c8ffc2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0cdi-3900000000-a1f26800f76254f0d72a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9100000000-aa3dbaf43a198fc163722017-09-01View Spectrum
NMRNot Available
ChemSpider ID198159
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID227752
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB11757
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
Glycine N-acyltransferaseGLYATQ6IB77
Glycine N-acyltransferase-like protein 1GLYATL1Q969I3
Glycine N-acyltransferase-like protein 2GLYATL2Q8WU03
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference