NAV

N-(ethoxycarbonyl)-L-leucine

Identification

Generic Name
N-(ethoxycarbonyl)-L-leucine
DrugBank Accession Number
DB06839
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 203.2356
Monoisotopic: 203.115758037
Chemical Formula
C9H17NO4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 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
Methyl-branched fatty acids / Carbamate esters / Organic carbonic acids and derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Branched fatty acid / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxylic acid / Fatty acid / Fatty acyl / Hydrocarbon derivative / Leucine or derivatives
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
WJYLMMNPQWEDQG-ZETCQYMHSA-N
InChI
InChI=1S/C9H17NO4/c1-4-14-9(13)10-7(8(11)12)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/t7-/m0/s1
IUPAC Name
(2S)-2-[(ethoxycarbonyl)amino]-4-methylpentanoic acid
SMILES
[H][C@@](CC(C)C)(NC(=O)OCC)C(O)=O

References

General References
Not Available
PubChem Compound
10631973
PubChem Substance
99443310
ChemSpider
8807335
PDBe Ligand
0AG

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 Solubility12.6 mg/mLALOGPS
logP1.25ALOGPS
logP1.47Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)4.07Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area75.63 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity49.99 m3·mol-1Chemaxon
Polarizability21.35 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.971
Blood Brain Barrier+0.5752
Caco-2 permeable-0.698
P-glycoprotein substrateNon-substrate0.6175
P-glycoprotein inhibitor INon-inhibitor0.8404
P-glycoprotein inhibitor IINon-inhibitor0.8651
Renal organic cation transporterNon-inhibitor0.9782
CYP450 2C9 substrateNon-substrate0.8241
CYP450 2D6 substrateNon-substrate0.8248
CYP450 3A4 substrateNon-substrate0.5981
CYP450 1A2 substrateNon-inhibitor0.8283
CYP450 2C9 inhibitorNon-inhibitor0.881
CYP450 2D6 inhibitorNon-inhibitor0.9483
CYP450 2C19 inhibitorNon-inhibitor0.8878
CYP450 3A4 inhibitorNon-inhibitor0.8656
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9705
Ames testNon AMES toxic0.6861
CarcinogenicityNon-carcinogens0.7876
BiodegradationNot ready biodegradable0.6266
Rat acute toxicity1.9782 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9929
hERG inhibition (predictor II)Non-inhibitor0.9712
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-MSsplash10-052f-9200000000-3551a761906689efe8b6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-1900000000-751994f1a24df72fde2d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0059-0900000000-33e0776baec9591dc7f8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01si-1900000000-63c91f7e157a24cbef59
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001r-9400000000-d7a61bc53f51c237d851
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02td-9100000000-c80ea12143ef4f890afa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-86c02b85ad5a5adeeda4
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]-145.91315
predicted
DeepCCS 1.0 (2019)
[M+H]+148.30872
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.80855
predicted
DeepCCS 1.0 (2019)

Drug created at September 15, 2010 21:17 / Updated at June 12, 2020 16:52