NAV

Glutamine t-butyl ester

Identification

Generic Name
Glutamine t-butyl ester
DrugBank Accession Number
DB04636
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 202.2508
Monoisotopic: 202.131742452
Chemical Formula
C9H18N2O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlutaminyl-peptide cyclotransferaseNot AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
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
Aliphatic acyclic compound / Alpha-amino acid ester / Amine / Carbonyl group / Carboxamide group / Carboxylic acid ester / Fatty acid ester / Fatty acyl / Fatty amide / Glutamine or derivatives
show 11 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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)[C@@H](N)CCC(N)=O

References

General References
Not Available
PubChem Compound
5287779
PubChem Substance
46505589
ChemSpider
4450081
ZINC
ZINC000053683597
PDBe Ligand
BGT
PDB Entries
2afu

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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-MSsplash10-0udi-2900000000-67148e3c179885c20e94
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ul0-4960000000-ecad39955f293219a960
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004j-0900000000-f8004e095d7d3f3b198f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1900000000-130789c3348907b0bb50
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-9800000000-3720238e791a08bfb31f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ka9-9200000000-a7c643a515e34323883c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-1d0f06fff754f279c210
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-148.78473
predicted
DeepCCS 1.0 (2019)
[M+H]+151.14272
predicted
DeepCCS 1.0 (2019)
[M+Na]+157.85481
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Glutaminyl-peptide cyclotransferase
Kind
Protein
Organism
Humans
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 at September 11, 2007 17:49 / Updated at June 12, 2020 16:52