NAV

Beta-Hydroxyleucine

Identification

Generic Name
Beta-Hydroxyleucine
DrugBank Accession Number
DB02978
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 147.1723
Monoisotopic: 147.089543287
Chemical Formula
C6H13NO3
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
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
L-alpha-amino acids / Short-chain hydroxy acids and derivatives / Beta hydroxy acids and derivatives / Hydroxy fatty acids / Methyl-branched fatty acids / Secondary alcohols / Amino acids / Carboxylic acid salts / Carboxylic acids / Monocarboxylic acids and derivatives
show 7 more
Substituents
Alcohol / Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Beta-hydroxy acid / Branched fatty acid / Carbonyl group / Carboxylic acid / Carboxylic acid salt
show 21 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
ZAYJDMWJYCTABM-WHFBIAKZSA-N
InChI
InChI=1S/C6H13NO3/c1-3(2)5(8)4(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t4-,5-/m0/s1
IUPAC Name
(2S,3S)-2-amino-3-hydroxy-4-methylpentanoic acid
SMILES
CC(C)[C@H](O)[C@H](N)C(O)=O

References

General References
Not Available
PubChem Compound
6994741
PubChem Substance
46505899
ChemSpider
5362730
ZINC
ZINC000001715386
PDBe Ligand
HLU
PDB Entries
1rov / 5mz2 / 5n9z / 6ftl / 7yk5

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 Solubility217.0 mg/mLALOGPS
logP-2.5ALOGPS
logP-2.6Chemaxon
logS0.17ALOGPS
pKa (Strongest Acidic)2.44Chemaxon
pKa (Strongest Basic)8.99Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area83.55 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity35.46 m3·mol-1Chemaxon
Polarizability15.05 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.942
Blood Brain Barrier-0.6588
Caco-2 permeable-0.8737
P-glycoprotein substrateNon-substrate0.7543
P-glycoprotein inhibitor INon-inhibitor0.9762
P-glycoprotein inhibitor IINon-inhibitor0.9907
Renal organic cation transporterNon-inhibitor0.9671
CYP450 2C9 substrateNon-substrate0.8492
CYP450 2D6 substrateNon-substrate0.877
CYP450 3A4 substrateNon-substrate0.7386
CYP450 1A2 substrateNon-inhibitor0.7866
CYP450 2C9 inhibitorNon-inhibitor0.9036
CYP450 2D6 inhibitorNon-inhibitor0.9378
CYP450 2C19 inhibitorNon-inhibitor0.9109
CYP450 3A4 inhibitorNon-inhibitor0.8547
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9766
Ames testNon AMES toxic0.9372
CarcinogenicityNon-carcinogens0.6464
BiodegradationReady biodegradable0.7637
Rat acute toxicity1.5077 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9949
hERG inhibition (predictor II)Non-inhibitor0.9793
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-MSsplash10-006x-9100000000-629971704e3f3dd91ea7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9500000000-75320c759d6f116727e3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-2900000000-1d1bacf42d69b1628f69
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-9200000000-a4b35f8cfc39b7a2f40a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-88d5119d8f79fb2e1410
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abc-9000000000-9e1481877417c624f7fd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-4a299c160516610cab8b
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]-131.94558
predicted
DarkChem Lite v0.1.0
[M-H]-131.98248
predicted
DarkChem Lite v0.1.0
[M-H]-130.998
predicted
DeepCCS 1.0 (2019)
[M+H]+132.64478
predicted
DarkChem Lite v0.1.0
[M+H]+132.67468
predicted
DarkChem Lite v0.1.0
[M+H]+134.50914
predicted
DeepCCS 1.0 (2019)
[M+Na]+131.85538
predicted
DarkChem Lite v0.1.0
[M+Na]+131.90788
predicted
DarkChem Lite v0.1.0
[M+Na]+143.5832
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52