NAV

3-(Benzoylamino)-L-Alanine

Identification

Generic Name
3-(Benzoylamino)-L-Alanine
DrugBank Accession Number
DB03992
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 208.2139
Monoisotopic: 208.08479226
Chemical Formula
C10H12N2O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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 l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-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
L-alpha-amino acids
Alternative Parents
Benzamides / Benzoyl derivatives / Secondary carboxylic acid amides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
show 1 more
Substituents
Amine / Amino acid / Aromatic homomonocyclic compound / Benzamide / Benzenoid / Benzoic acid or derivatives / Benzoyl / Carbonyl group / Carboxamide group / Carboxylic acid
show 13 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
BMHTVISVLHMFTC-QMMMGPOBSA-N
InChI
InChI=1S/C10H12N2O3/c11-8(10(14)15)6-12-9(13)7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)(H,14,15)/t8-/m0/s1
IUPAC Name
(2S)-2-amino-3-(phenylformamido)propanoic acid
SMILES
N[C@@H](CNC(=O)C1=CC=CC=C1)C(O)=O

References

General References
Not Available
PubChem Compound
14233317
PubChem Substance
46506481
ChemSpider
25056933
PDBe Ligand
DBZ
PDB Entries
1sn9 / 1sna / 1sne / 1xof

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 Solubility2.95 mg/mLALOGPS
logP-0.76ALOGPS
logP-2.3Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.91Chemaxon
pKa (Strongest Basic)8.5Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area92.42 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity53.81 m3·mol-1Chemaxon
Polarizability21.04 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8336
Blood Brain Barrier+0.6364
Caco-2 permeable-0.7642
P-glycoprotein substrateNon-substrate0.5626
P-glycoprotein inhibitor INon-inhibitor0.9755
P-glycoprotein inhibitor IINon-inhibitor0.9916
Renal organic cation transporterNon-inhibitor0.9457
CYP450 2C9 substrateNon-substrate0.861
CYP450 2D6 substrateNon-substrate0.8097
CYP450 3A4 substrateNon-substrate0.8202
CYP450 1A2 substrateNon-inhibitor0.9298
CYP450 2C9 inhibitorNon-inhibitor0.9667
CYP450 2D6 inhibitorNon-inhibitor0.9623
CYP450 2C19 inhibitorNon-inhibitor0.9487
CYP450 3A4 inhibitorNon-inhibitor0.9569
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.993
Ames testNon AMES toxic0.5995
CarcinogenicityNon-carcinogens0.8616
BiodegradationReady biodegradable0.6299
Rat acute toxicity1.5247 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9947
hERG inhibition (predictor II)Non-inhibitor0.963
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-MSsplash10-0a4i-4900000000-ce06ed7533af2cea8160
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-4920000000-787629a7f0954cf35fff
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2910000000-be88ba48d87a8191a286
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-7900000000-9667eb112a599a5f7213
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-9000000000-8b417cc70d3d878b1baa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9500000000-b57d1e4f1bda8e4a1a05
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-9000000000-85cb62c2423468de2dbb
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]-148.9866719
predicted
DarkChem Lite v0.1.0
[M-H]-140.11333
predicted
DeepCCS 1.0 (2019)
[M+H]+147.7545719
predicted
DarkChem Lite v0.1.0
[M+H]+142.50888
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.4635719
predicted
DarkChem Lite v0.1.0
[M+Na]+148.74384
predicted
DeepCCS 1.0 (2019)

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