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Record Information
Version2.0
Created at2022-09-06 22:20:59 UTC
Updated at2022-09-06 22:20:59 UTC
NP-MRD IDNP0238871
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(2-{[2-(2-hydroxy-n,3-dimethylbutanamido)-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido)-3-methylbutanoic acid
Description2-(2-{[2-(2-Hydroxy-N,3-dimethylbutanamido)-3-methylpentanoyl]oxy}-N,3-dimethylbutanamido)-3-methylbutanoic acid belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating. 2-(2-{[2-(2-hydroxy-n,3-dimethylbutanamido)-3-methylpentanoyl]oxy}-n,3-dimethylbutanamido)-3-methylbutanoic acid is found in Fusarium tricinctum. Based on a literature review very few articles have been published on 2-(2-{[2-(2-hydroxy-N,3-dimethylbutanamido)-3-methylpentanoyl]oxy}-N,3-dimethylbutanamido)-3-methylbutanoic acid.
Structure
Thumb
Synonyms
ValueSource
2-(2-{[2-(2-hydroxy-N,3-dimethylbutanamido)-3-methylpentanoyl]oxy}-N,3-dimethylbutanamido)-3-methylbutanoateGenerator
Chemical FormulaC23H42N2O7
Average Mass458.5960 Da
Monoisotopic Mass458.29920 Da
IUPAC Name2-(2-{[2-(2-hydroxy-N,3-dimethylbutanamido)-3-methylpentanoyl]oxy}-N,3-dimethylbutanamido)-3-methylbutanoic acid
Traditional Name2-(2-{[2-(2-hydroxy-N,3-dimethylbutanamido)-3-methylpentanoyl]oxy}-N,3-dimethylbutanamido)-3-methylbutanoic acid
CAS Registry NumberNot Available
SMILES
CCC(C)C(N(C)C(=O)C(O)C(C)C)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(O)=O
InChI Identifier
InChI=1S/C23H42N2O7/c1-11-15(8)17(25(10)20(27)18(26)13(4)5)23(31)32-19(14(6)7)21(28)24(9)16(12(2)3)22(29)30/h12-19,26H,11H2,1-10H3,(H,29,30)
InChI KeyVDOZOEVUMVAFKG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Fusarium tricinctumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassPeptidomimetics
Sub ClassDepsipeptides
Direct ParentDepsipeptides
Alternative Parents
Substituents
  • Depsipeptide
  • Isoleucine or derivatives
  • Valine or derivatives
  • N-acyl-alpha amino acid or derivatives
  • N-acyl-alpha-amino acid
  • Alpha-amino acid ester
  • Alpha-amino acid or derivatives
  • Methyl-branched fatty acid
  • Hydroxy fatty acid
  • Fatty acid ester
  • Branched fatty acid
  • Fatty acyl
  • N-acyl-amine
  • Dicarboxylic acid or derivatives
  • Tertiary carboxylic acid amide
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxamide group
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP3.09ChemAxon
pKa (Strongest Acidic)3.73ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area124.45 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity119.16 m³·mol⁻¹ChemAxon
Polarizability49.64 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound78144548
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]