Molecule ID: 52921590

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

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

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

SELFIES: [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/C13H26N4O4S/c1-8(13(20)21)17-12(19)9(14)4-2-3-6-16-11(18)10(15)5-7-22/h8-10,22H,2-7,14-15H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t8-,9-,10-/m0/s1

Molecular Properties:
- Polar Surface Area: 149.0 Ų
- LogP: -3.5