Molecule ID: 71728368

IUPAC Name: (2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

Description: The molecule is a dipeptide composed of L-threonine and L-tryptophan joined by a peptide linkage. It has a role as a metabolite. It derives from a L-threonine and a L-tryptophan.

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

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

InChI: InChI=1S/C15H19N3O4/c1-8(19)13(16)14(20)18-12(15(21)22)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22)/t8-,12+,13+/m1/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: -2.8