NAV

(2s)-4-(Beta-Alanylamino)-2-Aminobutanoic Acid

Identification

Generic Name
(2s)-4-(Beta-Alanylamino)-2-Aminobutanoic Acid
DrugBank Accession Number
DB03236
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 189.2123
Monoisotopic: 189.111341361
Chemical Formula
C7H15N3O3
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 beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Beta amino acids and derivatives
Alternative Parents
L-alpha-amino acids / Fatty acids and conjugates / Secondary carboxylic acid amides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
show 1 more
Substituents
Aliphatic acyclic compound / Alpha-amino acid / Alpha-amino acid or derivatives / Amine / Amino acid / Beta amino acid or derivatives / Carbonyl group / Carboxamide group / Carboxylic acid / Fatty acid
show 12 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
ZTTQHTAQUGLWNQ-YFKPBYRVSA-N
InChI
InChI=1S/C7H15N3O3/c8-3-1-6(11)10-4-2-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/t5-/m0/s1
IUPAC Name
(2S)-2-amino-4-(3-aminopropanamido)butanoic acid
SMILES
NCCC(=O)NCC[C@H](N)C(O)=O

References

General References
Not Available
PubChem Compound
46936619
PubChem Substance
46506230
ChemSpider
25057781
ZINC
ZINC000012503315
PDBe Ligand
193
PDB Entries
1xy5

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 Solubility28.3 mg/mLALOGPS
logP-3.6ALOGPS
logP-5.1Chemaxon
logS-0.83ALOGPS
pKa (Strongest Acidic)2.35Chemaxon
pKa (Strongest Basic)9.41Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area118.44 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity46.07 m3·mol-1Chemaxon
Polarizability19.52 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5538
Blood Brain Barrier+0.5678
Caco-2 permeable-0.7859
P-glycoprotein substrateNon-substrate0.6418
P-glycoprotein inhibitor INon-inhibitor0.8958
P-glycoprotein inhibitor IINon-inhibitor0.9497
Renal organic cation transporterNon-inhibitor0.9313
CYP450 2C9 substrateNon-substrate0.846
CYP450 2D6 substrateNon-substrate0.7793
CYP450 3A4 substrateNon-substrate0.7714
CYP450 1A2 substrateNon-inhibitor0.8812
CYP450 2C9 inhibitorNon-inhibitor0.9523
CYP450 2D6 inhibitorNon-inhibitor0.9593
CYP450 2C19 inhibitorNon-inhibitor0.9375
CYP450 3A4 inhibitorNon-inhibitor0.9457
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9876
Ames testAMES toxic0.5738
CarcinogenicityNon-carcinogens0.9087
BiodegradationReady biodegradable0.8179
Rat acute toxicity1.6861 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9859
hERG inhibition (predictor II)Non-inhibitor0.9083
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-MSsplash10-0fl3-9400000000-348964761350795e1d89
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0g4l-1900000000-affb3084e83bf0b8d072
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014r-0900000000-80b9e3dd284866cfaaf2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-7900000000-7561a1c9d382bae0ee83
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00fu-9800000000-d4eb18624ceb43140762
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-d32ed5d366d555c7e9d7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-9000000000-78c862d97f041e00e2c9
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]-137.78773
predicted
DeepCCS 1.0 (2019)
[M+H]+141.61507
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.55013
predicted
DeepCCS 1.0 (2019)

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