Molecule ID: 5462236

IUPAC Name: (2S)-2-[[(2S)-4-(1,3-benzodioxol-5-yl)-1-hydroxy-5-(sulfanylmethyl)pyrrolidine-2-carbonyl]amino]propanoic acid

Description: The molecule is a dipeptide consisting of a modified L-proline residue attached to L-alanine via a peptide linkage. It is a dipeptide and a member of benzodioxoles. It contains a L-alanino group.

SMILES: C[C@H](N=C(O)[C@@H]1CC(c2ccc3c(c2)OCO3)C(CS)N1O)C(=O)O

SELFIES: [C][C@H1][Branch2][Ring2][Ring1][N][=C][Branch1][C][O][C@@H1][C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][Ring1][C][S][N][Ring1][S][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C16H20N2O6S/c1-8(16(20)21)17-15(19)11-5-10(12(6-25)18(11)22)9-2-3-13-14(4-9)24-7-23-13/h2-4,8,10-12,22,25H,5-7H2,1H3,(H,17,19)(H,20,21)/t8-,10?,11-,12?/m0/s1

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: -0.5