Dataset

N-Ac-Trp-OEt, 2382-80-1[4]

N-Ac-Trp-OEt, 2382-80-1

Chemical Information

molecular Image
InChI InChI=1S/C15H18N2O3/c1-3-20-15(19)14(17-10(2)18)8-11-9-16-13-7-5-4-6-12(11)13/h4-7,9,14,16H,3,8H2,1-2H3,(H,17,18)/t14-/m0/s1
SMILES CCOC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(C)=O
InChI Key KQGQONPKSKUHHT-AWEZNQCLSA-N
Molecular Formula C15H18N2O3
Exact Mass 274.310 g/mol

Data and Resources

Metadata Information

Field Value
DOI 10.57992/nmrxiv.p12.s78.d457
License URL https://creativecommons.org/licenses/by/4.0/legalcode
Source https://nmrxiv.org/D457
Version
Author Mohr J, Porwal D, Chatterjee I, Oestreich M.
Maintainer
Language english
MetadataPublished 2022-11-09T09:57:24.000000Z
Related Molecule
  • ethyl (2S)-2-acetamido-3-(1H-indol-3-yl)propanoate
    • Field Value
    Measurement Technique correlation spectroscopy
    Measurement Variables
    NMR solvent : DMSO

    acquisition nucleus : ['1H', '1H']

    NMR spectrum by dimensionality : 2

    NMR probe : 5 mm PATXI 1H/19F/D-13C/15N Z-GRD Z129262/0001

    Temperature : 297.9164 K

    magnetic field strength : 16.444609318674203 Tesla

    number of scans : 4 scans

    nuclear magnetic resonance pulse sequence : cosygpqf

    Spectral Width : [12.9837818612363, 12.9837818612363]

    number of data points : 14 points

    relaxation time measurement : 1.5 seconds

    Data-Source Molecule ID Data-Source
    531587 eMolecules
    3779MVZ8JX FDA SRS
    16770034 PubChem: Thomson Pharma
    2724382 PubChem
    42717-06-6 ACToR
    101034 Brenda
    44478 Brenda
    8221 Brenda
    108922 Brenda
    21076 Brenda
    CB8393607 ChemicalBook
    AECEIN CCDC
    ZINC000001735316 ZINC
    J207.901A Nikkaji
    SCHEMBL3185689 SureChEMBL
    The data in this table is sourced from UniChem at EBI.