Np mrd loader

Record Information
Version2.0
Created at2021-01-06 00:57:47 UTC
Updated at2021-07-15 17:20:59 UTC
NP-MRD IDNP0015800
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-acetylamino-3-hydroxyl-4-methyl-benzoic acid methyl ester
Provided ByNPAtlasNPAtlas Logo
Description2-Acetylamino-3-hydroxyl-4-methyl-benzoic acid methyl ester belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group. 2-acetylamino-3-hydroxyl-4-methyl-benzoic acid methyl ester is found in Streptomyces. 2-acetylamino-3-hydroxyl-4-methyl-benzoic acid methyl ester was first documented in 2016 (PMID: 27727167). Based on a literature review very few articles have been published on 2-acetylamino-3-hydroxyl-4-methyl-benzoic acid methyl ester.
Structure
Thumb
Synonyms
ValueSource
2-Acetylamino-3-hydroxyl-4-methyl-benzoate methyl esterGenerator
N-[2-Hydroxy-6-(methoxycarbonyl)-3-methylphenyl]ethanimidateGenerator
Chemical FormulaC11H13NO4
Average Mass223.2280 Da
Monoisotopic Mass223.08446 Da
IUPAC Namemethyl 2-acetamido-3-hydroxy-4-methylbenzoate
Traditional Namemethyl 2-acetamido-3-hydroxy-4-methylbenzoate
CAS Registry NumberNot Available
SMILES
COC(=O)C1=C(NC(C)=O)C(O)=C(C)C=C1
InChI Identifier
InChI=1S/C11H13NO4/c1-6-4-5-8(11(15)16-3)9(10(6)14)12-7(2)13/h4-5,14H,1-3H3,(H,12,13)
InChI KeyRRVOWEWIOXYBDK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as m-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is meta-substituted with a hydroxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parentm-Hydroxybenzoic acid esters
Alternative Parents
Substituents
  • M-hydroxybenzoic acid ester
  • O-cresol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • Toluene
  • Phenol
  • Methyl ester
  • Carboxylic acid ester
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.59ALOGPS
logP2.07ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)8.94ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area75.63 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.97 m³·mol⁻¹ChemAxon
Polarizability22.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA023108
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID58197362
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139590400
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zhang X, Ye X, Chai W, Lian XY, Zhang Z: New Metabolites and Bioactive Actinomycins from Marine-Derived Streptomyces sp. ZZ338. Mar Drugs. 2016 Oct 11;14(10). pii: md14100181. doi: 10.3390/md14100181. [PubMed:27727167 ]