ADVANTAME (CHEM004620)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 01:52:45 UTC
Update Date2016-11-09 01:09:23 UTC
Accession NumberCHEM004620
Identification
Common NameADVANTAME
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • EAFUS Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(3S)-3-{[3-(3-hydroxy-4-methoxyphenyl)propyl]amino}-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}propanoateGenerator
N-(N-(3-(3-Hydroxy-4-methoxyphenyl) propyl)-alpha-aspartyl)-L-phenylalanine 1-methyl esterMeSH
AdvantameMeSH
Chemical FormulaC24H30N2O7
Average Molecular Mass458.511 g/mol
Monoisotopic Mass458.205 g/mol
CAS Registry Number714229-20-6
IUPAC Name(3S)-3-{[3-(3-hydroxy-4-methoxyphenyl)propyl]amino}-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}propanoic acid
Traditional Name(3S)-3-{[3-(3-hydroxy-4-methoxyphenyl)propyl]amino}-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-C-hydroxycarbonimidoyl}propanoic acid
SMILES[H][C@@](CC(O)=O)(NCCCC1=CC(O)=C(OC)C=C1)C(O)=N[C@@]([H])(CC1=CC=CC=C1)C(=O)OC
InChI IdentifierInChI=1S/C24H30N2O7/c1-32-21-11-10-17(14-20(21)27)9-6-12-25-18(15-22(28)29)23(30)26-19(24(31)33-2)13-16-7-4-3-5-8-16/h3-5,7-8,10-11,14,18-19,25,27H,6,9,12-13,15H2,1-2H3,(H,26,30)(H,28,29)/t18-,19-/m0/s1
InChI KeyYTKBWWKAVMSYHE-OALUTQOASA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentPeptides
Alternative Parents
Substituents
  • Alpha peptide
  • Phenylalanine or derivatives
  • Aspartic acid or derivatives
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid ester
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Methoxyphenol
  • Amphetamine or derivatives
  • Phenylpropylamine
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Fatty acid ester
  • Aralkylamine
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Fatty amide
  • Benzenoid
  • N-acyl-amine
  • Methyl ester
  • Carboxylic acid ester
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Ether
  • Carboxylic acid
  • Secondary aliphatic amine
  • Secondary amine
  • Organic nitrogen compound
  • Carbonyl group
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.019 g/LALOGPS
logP1.12ALOGPS
logP0.61ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)2.87ChemAxon
pKa (Strongest Basic)9.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area137.68 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity120.93 m³·mol⁻¹ChemAxon
Polarizability48.11 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-054o-2620900000-e670a07722f3e2393811Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gdl-2940100000-14543d68bc18ddf534ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9720000000-3c73be6143e7dae74283Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a6r-0012900000-5e1abb45f07819199b12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0059-1739800000-b4c10b1c51ced1da5282Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-003u-6940000000-f87688621ca1178f3fefSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID10389431
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available