Molecule ID: 54499874

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

Description: The molecule is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-threonine. It derives from a L-tryptophan and a L-threonine.

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

SELFIES: [C][C@@H1][Branch1][C][O][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][O]

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

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: -2.6