Molecule ID: 123131567

IUPAC Name: 2-[[(2R)-2-azaniumyl-3-[cyano(1H-indol-3-yl)methyl]sulfanylpropanoyl]amino]acetate

Description: The molecule is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of Cys(IAN)-Gly; major species at pH 7.3. It is a tautomer of a Cys(IAN)-Gly.

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

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

InChI: InChI=1S/C15H16N4O3S/c16-5-13(10-6-18-12-4-2-1-3-9(10)12)23-8-11(17)15(22)19-7-14(20)21/h1-4,6,11,13,18H,7-8,17H2,(H,19,22)(H,20,21)/t11-,13?/m0/s1

Molecular Properties:
- Polar Surface Area: 162.0 Ų
- LogP: -1.1