Molecule ID: 71464627

IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid

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

SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)CC(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)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][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][Ring2][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]

InChI: InChI=1S/C18H30N4O10/c1-7(2)4-10(20-15(28)9(19)5-12(24)25)16(29)22-14(8(3)23)17(30)21-11(18(31)32)6-13(26)27/h7-11,14,23H,4-6,19H2,1-3H3,(H,20,28)(H,21,30)(H,22,29)(H,24,25)(H,26,27)(H,31,32)/t8-,9+,10+,11+,14+/m1/s1

Molecular Properties:
- Polar Surface Area: 245.0 Ų
- LogP: -4.8