2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL ESTER

Identification

Name
2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PENTANOIC ACID METHYL ESTER
Accession Number
DB07989
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: 203.2356
Monoisotopic: 203.115758037
Chemical Formula
C9H17NO4
InChI Key
OVUHENJPIUQHLJ-MRVPVSSYSA-N
InChI
InChI=1S/C9H17NO4/c1-6(2)5-8(9(12)14-4)10(13)7(3)11/h6,8,13H,5H2,1-4H3/t8-/m1/s1
IUPAC Name
methyl (2R)-2-(N-hydroxyacetamido)-4-methylpentanoate
SMILES
[H][[email protected]](CC(C)C)(N(O)C(C)=O)C(=O)OC

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UThermolysinNot AvailableBacillus thermoproteolyticus
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
5288636
PubChem Substance
99444460
ChemSpider
4450759
HET
INC
PDB Entries
7tln

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 Solubility17.0 mg/mLALOGPS
logP0.48ALOGPS
logP0.64ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)7.68ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.84 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.15 m3·mol-1ChemAxon
Polarizability21.09 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7953
Blood Brain Barrier+0.9106
Caco-2 permeable-0.5551
P-glycoprotein substrateNon-substrate0.8449
P-glycoprotein inhibitor INon-inhibitor0.7922
P-glycoprotein inhibitor IINon-inhibitor0.5424
Renal organic cation transporterNon-inhibitor0.9622
CYP450 2C9 substrateNon-substrate0.8033
CYP450 2D6 substrateNon-substrate0.8284
CYP450 3A4 substrateSubstrate0.5275
CYP450 1A2 substrateNon-inhibitor0.8547
CYP450 2C9 inhibitorNon-inhibitor0.8236
CYP450 2D6 inhibitorNon-inhibitor0.9089
CYP450 2C19 inhibitorNon-inhibitor0.8011
CYP450 3A4 inhibitorNon-inhibitor0.8049
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9795
Ames testNon AMES toxic0.5519
CarcinogenicityNon-carcinogens0.5907
BiodegradationNot ready biodegradable0.7137
Rat acute toxicity2.4094 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.998
hERG inhibition (predictor II)Non-inhibitor0.961
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 leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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
Leucine and derivatives
Alternative Parents
Alpha amino acid esters / Fatty acid esters / Methyl esters / Acetohydroxamic acids / Acetamides / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Leucine or derivatives / Alpha-amino acid ester / Fatty acid ester / Fatty acyl / Methyl ester / Acetamide / Acetohydroxamic acid / Hydroxamic acid / Carboxylic acid ester / Monocarboxylic acid or derivatives
show 9 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Bacillus thermoproteolyticus
Pharmacological action
Unknown
General Function
Metalloendopeptidase activity
Specific Function
Extracellular zinc metalloprotease.
Gene Name
npr
Uniprot ID
P00800
Uniprot Name
Thermolysin
Molecular Weight
60103.515 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 15:27 / Updated on December 01, 2017 15:58