Molecule ID: 71464600

IUPAC Name: (2S)-2-amino-3-[4-[(2R)-2-amino-2-carboxyethyl]sulfanyl-6,7-dioxo-1H-indol-3-yl]propanoic acid

Description: The molecule is an L-tryptophan derivative that is L-tryptophan-6,7-dione in which a cysteine unit is attached at position 4 via its side-chain thiol group. It is a L-tryptophan derivative, a L-cysteine thioether and a member of orthoquinones.

SMILES: N[C@@H](CSC1=CC(=O)C(=O)c2[nH]cc(C[C@H](N)C(=O)O)c21)C(=O)O

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

InChI: InChI=1S/C14H15N3O6S/c15-6(13(20)21)1-5-3-17-11-10(5)9(2-8(18)12(11)19)24-4-7(16)14(22)23/h2-3,6-7,17H,1,4,15-16H2,(H,20,21)(H,22,23)/t6-,7-/m0/s1

Molecular Properties:
- Polar Surface Area: 202.0 Ų
- LogP: -6.1