Record Information
Version1.0
Creation date2011-09-21 00:10:36 UTC
Update date2015-10-09 22:28:38 UTC
Primary IDFDB022231
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameN-Acetyl-L-alanine
DescriptionN-Acetyl-L-alanine is a substrate for Guanine nucleotide-binding protein G(I)/G(S)/G(O) gamma-2 subunit, Myelin basic protein, GTP-binding nuclear protein Ran, Tropomyosin alpha 4 chain, HIV-1 Rev binding protein 2, Xaa-Pro dipeptidase, Thymosin beta-10, Actin-like protein 3, Alanine aminotransferase, Serine/threonine protein phosphatase PP1-beta catalytic subunit, 10 kDa heat shock protein (mitochondrial), Calmodulin and Beta-1-syntrophin. [HMDB]
CAS Number97-69-8
Structure
Thumb
Synonyms
SynonymSource
(S)-2-(Acetylamino)propanoic acidChEBI
2-Acetamidopropionic acidChEBI
Ac-ala-OHChEBI
AcetylalanineChEBI
L-N-AcetylalanineChEBI
N-Acetyl-L-alpha-alanineChEBI
N-Acetyl-S-alanineChEBI
N-AcetylalanineChEBI
(S)-2-(Acetylamino)propanoateGenerator
2-AcetamidopropionateGenerator
N-Acetyl-L-a-alanineGenerator
N-Acetyl-L-α-alanineGenerator
(S)-(-)-N-AcetylalanineHMDB
(S)-N-AcetylalanineHMDB
Acetyl-L-alanineHMDB
N-Acetyl-(S)-alanineHMDB
(S)-2-(acetylamino)PropanoateGenerator
(S)-2-(acetylamino)Propanoic acidChEBI
N-Acetyl-L-alaninehmdb
Predicted Properties
PropertyValueSource
Water Solubility43.6 g/LALOGPS
logP-0.53ALOGPS
logP-0.76ChemAxon
logS-0.48ALOGPS
pKa (Strongest Acidic)3.89ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.94 m³·mol⁻¹ChemAxon
Polarizability12.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC5H9NO3
IUPAC name(2S)-2-acetamidopropanoic acid
InChI IdentifierInChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
InChI KeyKTHDTJVBEPMMGL-VKHMYHEASA-N
Isomeric SMILESC[C@H](NC(C)=O)C(O)=O
Average Molecular Weight131.1299
Monoisotopic Molecular Weight131.058243159
Classification
Description Belongs to the class of organic compounds known as n-acyl-l-alpha-amino acids. These are n-acylated alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-acyl-L-alpha-amino acids
Alternative Parents
Substituents
  • N-acyl-l-alpha-amino acid
  • Alanine or derivatives
  • Acetamide
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Physico-Chemical Properties - Experimental
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-Acetyl-L-alanine, 1 TMS, GC-MS Spectrumsplash10-05n0-2900000000-c0a5e66723f41ac78751Spectrum
GC-MSN-Acetyl-L-alanine, non-derivatized, GC-MS Spectrumsplash10-05n0-2900000000-c0a5e66723f41ac78751Spectrum
Predicted GC-MSN-Acetyl-L-alanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-82510327b6f9313f2decSpectrum
Predicted GC-MSN-Acetyl-L-alanine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00di-9200000000-5c8085960ac907268deeSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-0006-9000000000-4cea4517104b7a324debSpectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)splash10-0006-9000000000-4497242e6b422cf3f913Spectrum
MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)splash10-0006-9000000000-22d764f7b773b82c6515Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-IT , negativesplash10-000i-9000000000-e6becb5f8b8bbb53304aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0019-9600000000-98787fdcdf179af3efc6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-9000000000-c9b855453cf3c68830bfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-4178e09fa261bbb5e7e9Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-4900000000-2739a6e8536aca9442ccSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9200000000-2df5117d1f0498fa4d47Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0076-9000000000-74175a91d6530fa275dfSpectrum
NMR
TypeDescriptionView
1D NMR13C NMR SpectrumSpectrum
1D NMR1H NMR SpectrumSpectrum
2D NMR[1H,1H] 2D NMR SpectrumSpectrum
2D NMR[1H,13C] 2D NMR SpectrumSpectrum
ChemSpider ID79449
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID88064
Pubchem Substance IDNot Available
ChEBI ID17533
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB00766
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDAYA
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
Carbamoyl-phosphate synthase [ammonia], mitochondrialCPS1P31327
N-acetylglutamate synthase, mitochondrialNAGSQ8N159
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference