Molecule ID: 86289098

IUPAC Name: (2R)-2-amino-3-[cyano(1H-indol-3-yl)methyl]sulfanylpropanoic acid

Description: The molecule is an S-conjugate that is the S-cyano(1H-indol-3-yl)methyl derivative of L-cysteine. It has a role as a plant metabolite. It is a S-conjugate, a member of indoles, a nitrile and a L-cysteine thioether. It derives from an indole-3-acetonitrile. It is a tautomer of a L-Cys(IAN) zwitterion.

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

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

InChI: InChI=1S/C13H13N3O2S/c14-5-12(19-7-10(15)13(17)18)9-6-16-11-4-2-1-3-8(9)11/h1-4,6,10,12,16H,7,15H2,(H,17,18)/t10-,12?/m0/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: -1.1