Molecule ID: 71464626

IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid

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

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

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][=O][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][=Branch1][C][=O][O][C][Branch1][C][C][C]

InChI: InChI=1S/C24H36N4O7/c1-13(2)10-17(26-21(31)16(25)12-19(29)30)22(32)27-18(11-15-8-6-5-7-9-15)23(33)28-20(14(3)4)24(34)35/h5-9,13-14,16-18,20H,10-12,25H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)(H,29,30)(H,34,35)/t16-,17-,18-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 188.0 Ų
- LogP: -2.4