Molecule ID: 52921588

IUPAC Name: (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoic acid

Description: The molecule is a branched tripeptide in which L-homocysteine and L-valine are linked via peptide bonds to the epsilon- and alpha-nitrogens respectively of L-lysine.

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

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

InChI: InChI=1S/C15H30N4O4S/c1-9(2)12(17)14(21)19-11(15(22)23)5-3-4-7-18-13(20)10(16)6-8-24/h9-12,24H,3-8,16-17H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t10-,11-,12-/m0/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: -2.5