Glutamine t-butyl ester

Identification

Name
Glutamine t-butyl ester
Accession Number
DB04636
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 202.2508
Monoisotopic: 202.131742452
Chemical Formula
C9H18N2O3
InChI Key
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)[[email protected]@H](N)CCC(N)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlutaminyl-peptide cyclotransferaseNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5287779
PubChem Substance
46505589
ChemSpider
4450081
HET
BGT
PDB Entries
2afu

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility14.4 mg/mLALOGPS
logP-0.27ALOGPS
logP-0.54ChemAxon
logS-1.2ALOGPS
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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as glutamine and derivatives. These are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Glutamine and derivatives
Alternative Parents
Alpha amino acid esters / Fatty acid esters / Fatty amides / Primary carboxylic acid amides / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
show 1 more
Substituents
Glutamine or derivatives / Alpha-amino acid ester / Fatty acid ester / Fatty amide / Fatty acyl / Carboxamide group / Carboxylic acid ester / Primary carboxylic acid amide / Monocarboxylic acid or derivatives / Organic nitrogen compound
show 11 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not 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 a...
Gene Name
QPCT
Uniprot ID
Q16769
Uniprot Name
Glutaminyl-peptide cyclotransferase
Molecular Weight
40876.14 Da

Drug created on September 11, 2007 11:49 / Updated on December 01, 2017 15:30