(3S)-2-{N-[(1S)-1-Carboxy-3-phenylpropyl]-L-(2,3,3,3-²H₄)alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid hydrate (1:1)

More details:

• Systematic name

  (3S)-2-{N-[(1S)-1-Carboxy-3-phenylpropyl]-L-(2,3,3,3-~2~H_4_)alanyl}-1,2,3,4-tetrahydro-3-isoquinolinecarboxylic acid hydrate (1:1)

• SMILES

  C([2H])([2H])([2H])[C@@]([2H])(C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O.O [2H][C@@](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)(C([2H])([2H])[2H])N[C@@H](CCc3ccccc3)C(=O)O.O

• Std. InChi

  InChI=1S/C23H26N2O5.H2O/c1-15(24-19(22(27)28)12-11-16-7-3-2-4-8-16)21(26)25-14-18-10-6-5-9-17(18)13-20(25)23(29)30;/h2-10,15,19-20,24H,11-14H2,1H3,(H,27,28)(H,29,30);1H2/t15-,19-,20-;/m0./s1/i1D3,15D;

• Std. InChIKey

  OFYSYEOWQQCPEU-UZMRWHNGSA-N

• Cite this record

  CSID:58783729, http://www.chemspider.com/Chemical-Structure.58783729.html (accessed 00:49, Jun 6, 2024)