Molecule ID: 70678641

IUPAC Name: (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-methoxy-1H-indol-3-yl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Description: The molecule is a tripeptide that is glutathione in which the side-chain thiol group of the cysteine residue is substituted by a 4-methoxyindol-3-ylmethyl group. It has a role as a metabolite. It is a S-conjugate, a member of indoles, a glutathione derivative and a tripeptide. It derives from an indole-3-methanol.

SMILES: COc1cccc2[nH]cc(CSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O)c12

SELFIES: [C][O][C][=C][C][=C][C][NH1][C][=C][Branch2][Ring2][C][C][S][C][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][=C][=Ring2][Ring1][#Branch2]

InChI: InChI=1S/C20H26N4O7S/c1-31-15-4-2-3-13-18(15)11(7-22-13)9-32-10-14(19(28)23-8-17(26)27)24-16(25)6-5-12(21)20(29)30/h2-4,7,12,14,22H,5-6,8-10,21H2,1H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t12-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 209.0 Ų
- LogP: -2.5