Molecule ID: 124202342

IUPAC Name: (2S,3S)-2-[[(2S)-2-acetamido-4-methylsulfanylbutanoyl]amino]-3-methylpentanoic acid

Description: The molecule is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-isoleucine. It is an acetamide and a dipeptide.

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

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

InChI: InChI=1S/C13H24N2O4S/c1-5-8(2)11(13(18)19)15-12(17)10(6-7-20-4)14-9(3)16/h8,10-11H,5-7H2,1-4H3,(H,14,16)(H,15,17)(H,18,19)/t8-,10-,11-/m0/s1

Molecular Properties:
- Polar Surface Area: 121.0 Ų
- LogP: 0.6