Molecule ID: 25125248

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]butanedioic acid

Description: The molecule is a tripeptide composed of L-tryptophan, L-alanine, and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It derives from a L-tryptophan, a L-alanine and a L-aspartic acid.

SMILES: C[C@H](N=C(O)[C@@H](N)Cc1c[nH]c2ccccc12)C(O)=N[C@@H](CC(=O)O)C(=O)O

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

InChI: InChI=1S/C18H22N4O6/c1-9(16(25)22-14(18(27)28)7-15(23)24)21-17(26)12(19)6-10-8-20-13-5-3-2-4-11(10)13/h2-5,8-9,12,14,20H,6-7,19H2,1H3,(H,21,26)(H,22,25)(H,23,24)(H,27,28)/t9-,12-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 175.0 Ų
- LogP: -3.1