Molecule ID: 439482

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

Description: The molecule is a dipeptide consisting of a modified L-proline residue attached to glycine via a peptide linkage. It is a dipeptide, a member of benzodioxoles and a N-acylglycine. It contains a glycino group.

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

SELFIES: [O][=C][Branch1][C][O][C][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]

InChI: InChI=1S/C15H18N2O6S/c18-14(19)5-16-15(20)10-4-9(11(6-24)17(10)21)8-1-2-12-13(3-8)23-7-22-12/h1-3,9-11,21,24H,4-7H2,(H,16,20)(H,18,19)/t9?,10-,11?/m0/s1

Molecular Properties:
- Polar Surface Area: 109.0 Ų
- LogP: -0.9