Molecule ID: 70678683

IUPAC Name: (2S)-2-amino-5-[[(1R)-1-carboxy-2-[cyano(1H-indol-3-yl)methyl]sulfanylethyl]amino]-5-oxopentanoic acid

Description: The molecule is an S-conjugate dipeptide consisting of L-gamma-glutamyl-L-cysteine in which the the cysteine side chain is substituted by a cyano(indol-3-yl)methyl group. It has a role as a metabolite. It is a S-conjugate, a member of indoles, a nitrile and a dipeptide. It derives from a gamma-glutamylcysteine and an indole-3-acetonitrile.

SMILES: N#CC(SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=O)O)c1c[nH]c2ccccc12

SELFIES: [N][#C][C][Branch2][Ring1][O][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][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]

InChI: InChI=1S/C18H20N4O5S/c19-7-15(11-8-21-13-4-2-1-3-10(11)13)28-9-14(18(26)27)22-16(23)6-5-12(20)17(24)25/h1-4,8,12,14-15,21H,5-6,9,20H2,(H,22,23)(H,24,25)(H,26,27)/t12-,14-,15?/m0/s1

Molecular Properties:
- Polar Surface Area: 195.0 Ų
- LogP: -1.9