Molecule ID: 71464615

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid

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

SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CC(=N)O)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC(=O)O)C(=O)O

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

InChI: InChI=1S/C23H33N5O8/c1-12(2)8-15(26-20(32)14(24)10-18(25)29)21(33)27-16(9-13-6-4-3-5-7-13)22(34)28-17(23(35)36)11-19(30)31/h3-7,12,14-17H,8-11,24H2,1-2H3,(H2,25,29)(H,26,32)(H,27,33)(H,28,34)(H,30,31)(H,35,36)/t14-,15-,16-,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 231.0 Ų
- LogP: -3.3