Molecule ID: 71464526

IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid

Description: The molecule is a tetrapeptide composed of L-alanine, L-tryptophan, L-asparagine, and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-tryptophan, a L-asparagine and a L-aspartic acid.

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

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

InChI: InChI=1S/C22H28N6O8/c1-10(23)19(32)26-14(6-11-9-25-13-5-3-2-4-12(11)13)20(33)27-15(7-17(24)29)21(34)28-16(22(35)36)8-18(30)31/h2-5,9-10,14-16,25H,6-8,23H2,1H3,(H2,24,29)(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36)/t10-,14-,15-,16-/m0/s1

Molecular Properties:
- Polar Surface Area: 247.0 Ų
- LogP: -5.1