Molecule ID: 52921587

IUPAC Name: (2S)-2-[[(2S)-2-amino-6-[[(2S)-2-amino-4-sulfanylbutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

Description: The molecule is a tripeptide formed between L-Hcy, L-Lys and L-Leu in a linear sequence, with the peptide linkage between Hcy and Lys being from the carboxy group of the Hcy to the epsilon-nitrogen of the lysine.

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

SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][#Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][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/C16H32N4O4S/c1-10(2)9-13(16(23)24)20-15(22)11(17)5-3-4-7-19-14(21)12(18)6-8-25/h10-13,25H,3-9,17-18H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)/t11-,12-,13-/m0/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: -2.7