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Identification
NameGlutamine t-butyl ester
Accession NumberDB04636
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 202.2508
Monoisotopic: 202.131742452
Chemical FormulaC9H18N2O3
InChI KeyInChIKey=VVOPSEUXHSUTJS-LURJTMIESA-N
InChI
InChI=1S/C9H18N2O3/c1-9(2,3)14-8(13)6(10)4-5-7(11)12/h6H,4-5,10H2,1-3H3,(H2,11,12)/t6-/m0/s1
IUPAC Name
tert-butyl (2S)-2-amino-4-carbamoylbutanoate
SMILES
CC(C)(C)OC(=O)[C@@H](N)CCC(N)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid esters
Alternative Parents
Substituents
  • Alpha-amino acid ester
  • Fatty acid ester
  • Fatty acyl
  • Fatty amide
  • Primary carboxylic acid amide
  • Carboxylic acid ester
  • Carboxamide group
  • Monocarboxylic acid or derivatives
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9384
Blood Brain Barrier+0.9595
Caco-2 permeable-0.6973
P-glycoprotein substrateNon-substrate0.6155
P-glycoprotein inhibitor INon-inhibitor0.7101
P-glycoprotein inhibitor IINon-inhibitor0.8812
Renal organic cation transporterNon-inhibitor0.9526
CYP450 2C9 substrateNon-substrate0.8728
CYP450 2D6 substrateNon-substrate0.8421
CYP450 3A4 substrateNon-substrate0.5252
CYP450 1A2 substrateNon-inhibitor0.8928
CYP450 2C9 inhibitorNon-inhibitor0.9207
CYP450 2D6 inhibitorNon-inhibitor0.9482
CYP450 2C19 inhibitorNon-inhibitor0.8487
CYP450 3A4 inhibitorNon-inhibitor0.7848
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8017
Ames testNon AMES toxic0.892
CarcinogenicityNon-carcinogens0.7552
BiodegradationNot ready biodegradable0.7629
Rat acute toxicity2.1233 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9977
hERG inhibition (predictor II)Non-inhibitor0.9615
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility14.4 mg/mLALOGPS
logP-0.27ALOGPS
logP-0.54ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)16.46ChemAxon
pKa (Strongest Basic)7.18ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area95.41 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.68 m3·mol-1ChemAxon
Polarizability21.46 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Zinc ion binding
Specific Function:
Responsible for the biosynthesis of pyroglutamyl peptides. Has a bias against acidic and tryptophan residues adjacent to the N-terminal glutaminyl residue and a lack of importance of chain length after the second residue. Also catalyzes N-terminal pyroglutamate formation. In vitro, catalyzes pyroglutamate formation of N-terminally truncated form of APP amyloid-beta peptides [Glu-3]-beta-amyloid...
Gene Name:
QPCT
Uniprot ID:
Q16769
Molecular Weight:
40876.14 Da
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Drug created on September 11, 2007 11:49 / Updated on September 16, 2013 17:25