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Human Metabolome Database Version 3.5

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Showing metabocard for N-Acetylleucine (HMDB11756)

Record Information
Version 3.5
Creation Date 2009-03-17 09:16:48 -0600
Update Date 2013-02-08 17:27:18 -0700
HMDB ID HMDB11756
Secondary Accession Numbers None
Metabolite Identification
Common Name N-Acetylleucine
Description Acetylleucine is a drug used in the treatment of vertigo (Wikipedia).
Structure Thumb
Download: MOL | SDF | SMILES | InChI
Display: 2D Structure | 3D Structure
Synonyms
  1. Acetyl-L-leucine
  2. N-Acetyl-L-leucin
  3. N-Acetyl-L-leucine
  4. N-Acetylleucine
Chemical Formula C8H15NO3
Average Molecular Weight 173.2096
Monoisotopic Molecular Weight 173.105193351
IUPAC Name (2S)-2-acetamido-4-methylpentanoic acid
Traditional IUPAC Name N-acetyl-leu
CAS Registry Number 1188-21-2
SMILES CC(C)C[C@H](NC(C)=O)C(O)=O
InChI Identifier InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
InChI Key WXNXCEHXYPACJF-ZETCQYMHSA-N
Chemical Taxonomy
Kingdom Organic Compounds
Super Class Amino Acids, Peptides, and Analogues
Class Amino Acids and Derivatives
Sub Class Alpha Amino Acids and Derivatives
Other Descriptors
  • Aliphatic Acyclic Compounds
  • L-leucine derivative(ChEBI)
  • N-acetyl-L-amino acid(ChEBI)
  • Organic Compounds
Substituents
  • Carboxamide Group
  • Carboxylic Acid
  • Secondary Carboxylic Acid Amide
Direct Parent N-acyl-alpha Amino Acids and Derivatives
Ontology
Status Expected and Not Quantified
Origin
  • Endogenous
Biofunction Not Available
Application Not Available
Cellular locations Not Available
Physical Properties
State Solid
Experimental Properties
Property Value Reference
Melting Point Not Available Not Available
Boiling Point Not Available Not Available
Water Solubility 8.1 mg/mL at 25 °C Not Available
LogP 0.79 MEYLAN,WM & HOWARD,PH (1995)
Predicted Properties
Property Value Source
Water Solubility 10.9 g/L ALOGPS
LogP 0.78 ALOGPS
LogP 0.49 ChemAxon
LogS -1.20 ALOGPS
pKa (strongest acidic) 4.2 ChemAxon
pKa (strongest basic) -1.2 ChemAxon
Hydrogen Acceptor Count 3 ChemAxon
Hydrogen Donor Count 2 ChemAxon
Polar Surface Area 66.4 A2 ChemAxon
Rotatable Bond Count 4 ChemAxon
Refractivity 43.61 ChemAxon
Polarizability 18.09 ChemAxon
Formal Charge 0 ChemAxon
Physiological Charge -1 ChemAxon
Spectra
Not Available
Biological Properties
Cellular Locations Not Available
Biofluid Locations Not Available
Tissue Location Not Available
Pathways Not Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease References None
Associated OMIM IDs None
DrugBank ID Not Available
Phenol Explorer Compound ID Not Available
Phenol Explorer Metabolite ID Not Available
FoodDB ID FDB028426
KNApSAcK ID Not Available
Chemspider ID 64075 Link_out
KEGG Compound ID C02710 Link_out
BioCyc ID Not Available
BiGG ID Not Available
Wikipedia Link Acetylleucine Link_out
NuGOwiki Link HMDB11756 Link_out
Metagene Link HMDB11756 Link_out
METLIN ID Not Available
PubChem Compound 70912 Link_out
PDB ID Not Available
ChEBI ID 17786 Link_out
References
Synthesis Reference Not Available
Material Safety Data Sheet (MSDS) Download (PDF)
General References Not Available
Enzymes
Name: Glycine N-acyltransferase
Reactions:
  • acyl-CoA + glycine = CoA + N-acylglycine [RN:R00395]
Gene Name: GLYAT
Uniprot ID: Q6IB77 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Glycine N-acyltransferase-like protein 1
Reactions:
  • acyl-CoA + glycine = CoA + N-acylglycine [RN:R00395]
Gene Name: GLYATL1
Uniprot ID: Q969I3 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA
Name: Glycine N-acyltransferase-like protein 2
Reactions:
  • acyl-CoA + glycine = CoA + N-acylglycine [RN:R00395]
Gene Name: GLYATL2
Uniprot ID: Q8WU03 Link_out
Protein Sequence: FASTA
Gene Sequence: FASTA