Molecule ID: 71464628

IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

Description: The molecule is a tetrapeptide composed of L-aspartic acid, L-leucine, L-threonine and L-serine 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-threonine and a L-serine.

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](CO)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][Branch1][S][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]

InChI: InChI=1S/C17H30N4O9/c1-7(2)4-10(19-14(26)9(18)5-12(24)25)15(27)21-13(8(3)23)16(28)20-11(6-22)17(29)30/h7-11,13,22-23H,4-6,18H2,1-3H3,(H,19,26)(H,20,28)(H,21,27)(H,24,25)(H,29,30)/t8-,9+,10+,11+,13+/m1/s1

Molecular Properties:
- Polar Surface Area: 228.0 Ų
- LogP: -5.0