Molecule ID: 71464613

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

Description: The molecule is a tetrapeptide composed of L-asparagine, L-leucine and two L-aspartic acid units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-asparagine, a L-leucine 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](CC(=O)O)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][#Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C18H29N5O10/c1-7(2)3-9(21-15(29)8(19)4-12(20)24)16(30)22-10(5-13(25)26)17(31)23-11(18(32)33)6-14(27)28/h7-11H,3-6,19H2,1-2H3,(H2,20,24)(H,21,29)(H,22,30)(H,23,31)(H,25,26)(H,27,28)(H,32,33)/t8-,9-,10-,11-/m0/s1

Molecular Properties:
- Polar Surface Area: 268.0 Ų
- LogP: -5.7