Molecule ID: 71464617

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

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

SMILES: N=C(O)C[C@H](N)C(O)=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][Branch1][C][O][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][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C22H28N6O9/c23-12(6-17(24)30)19(33)26-14(5-10-8-25-13-4-2-1-3-11(10)13)20(34)27-15(7-18(31)32)21(35)28-16(9-29)22(36)37/h1-4,8,12,14-16,25,29H,5-7,9,23H2,(H2,24,30)(H,26,33)(H,27,34)(H,28,35)(H,31,32)(H,36,37)/t12-,14-,15-,16-/m0/s1

Molecular Properties:
- Polar Surface Area: 267.0 Ų
- LogP: -5.3