tert-Butyloxycarbonyl-(S)-histidine methyl ester | SBID = 2168 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2:
Ertl TPSA/Å2: 93.31
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 0.84
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C12H19N3O4
M / g/mol: 269.29696
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: tert-Butyloxycarbonyl-(S)-histidine methyl ester
  • Preferred Abbreviation: Ac-His-OMe
  • IUPAC Name:
  • CAS:
  • CID: -954
  • InChiKey: RWEVEEORUORBAX-UHFFFAOYSA-N
  • InChi: InChI=1S/C12H19N3O4/c1-12(2,3)19-11(17)15-9(10(16)18-4)5-8-6-13-7-14-8/h6-7,9H,5H2,1-4H3,(H,13,14)(H,15,17)
  • CanoSmiles: COC(=O)[C@H](Cc1nc[nH]c1)NC(=O)OC(C)(C)C
  • IsoSmiles: O=C(OC)[C@H](CC1=CNC=N1)NC(OC(C)(C)C)=O