tert-butyl {(1S,3S)-3-{(S)- hydroxy[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-4-methyl-1-[ (2S,4S)-5-oxo-4-(propan-2-yl)tetrahydrofuran-2-yl ]pentyl}carbamate (CHEM044642)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:26:38 UTC
Update Date2016-11-09 01:23:10 UTC
Accession NumberCHEM044642
Identification
Common Nametert-butyl {(1S,3S)-3-{(S)- hydroxy[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-4-methyl-1-[ (2S,4S)-5-oxo-4-(propan-2-yl)tetrahydrofuran-2-yl ]pentyl}carbamate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC30H49NO8
Average Molecular Mass551.721 g/mol
Monoisotopic Mass551.346 g/mol
CAS Registry Number934841-33-5
IUPAC Name(3S,5S)-5-[(1S,3S,4S)-1-{[(tert-butoxy)(hydroxy)methylidene]amino}-4-hydroxy-4-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3-(propan-2-yl)butyl]-3-(propan-2-yl)oxolan-2-one
Traditional Name(3S,5S)-5-[(1S,3S,4S)-1-{[tert-butoxy(hydroxy)methylidene]amino}-4-hydroxy-3-isopropyl-4-[4-methoxy-3-(3-methoxypropoxy)phenyl]butyl]-3-isopropyloxolan-2-one
SMILES[H][C@@](O)(C1=CC(OCCCOC)=C(OC)C=C1)[C@@]([H])(C[C@]([H])(N=C(O)OC(C)(C)C)[C@]1([H])C[C@@]([H])(C(C)C)C(=O)O1)C(C)C
InChI IdentifierInChI=1S/C30H49NO8/c1-18(2)21(27(32)20-11-12-24(36-9)26(15-20)37-14-10-13-35-8)16-23(31-29(34)39-30(5,6)7)25-17-22(19(3)4)28(33)38-25/h11-12,15,18-19,21-23,25,27,32H,10,13-14,16-17H2,1-9H3,(H,31,34)/t21-,22-,23-,25-,27+/m0/s1
InChI KeyLNEJMHYXEHINSY-KAXXXCGQSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylbutylamines
Direct ParentPhenylbutylamines
Alternative Parents
Substituents
  • Phenylbutylamine
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Secondary alcohol
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid derivative
  • Carboximidic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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 Solubility0.0039 g/LALOGPS
logP4.61ALOGPS
logP5.49ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)4.06ChemAxon
pKa (Strongest Basic)1.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area116.04 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity149.53 m³·mol⁻¹ChemAxon
Polarizability62.49 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fba-3000930000-3142c3187d412ff5869cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fb9-7000900000-aee0cf8096650c52430fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05di-9000100000-024f0bfe5cecbec0f33fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0umi-3100930000-908fa7e292c8c2b69a00Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-7204910000-ab9efcec9f7e87e5e849Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9302400000-af85710c0f5c7cae121bSpectrum
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 IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available