Molecule ID: 71728347

IUPAC Name: (3S)-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid

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

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

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

InChI: InChI=1S/C18H22N4O7/c19-11(5-9-7-20-12-4-2-1-3-10(9)12)16(26)21-13(6-15(24)25)17(27)22-14(8-23)18(28)29/h1-4,7,11,13-14,20,23H,5-6,8,19H2,(H,21,26)(H,22,27)(H,24,25)(H,28,29)/t11-,13-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 195.0 Ų
- LogP: -3.5