Molecule ID: 122164825

IUPAC Name: (2R)-2-acetamido-3-[(S)-prop-2-enylsulfinyl]propanoate

Description: The molecule is an alpha-amino-acid anion that is the conjugate base of N-acetylalliin, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a N-acetylalliin.

SMILES: C=CC[S@](=O)C[C@H](N=C(C)[O-])C(=O)O

SELFIES: [C][=C][C][S@][=Branch1][C][=O][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O-1][C][=Branch1][C][=O][O]

InChI: InChI=1S/C8H13NO4S/c1-3-4-14(13)5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/p-1/t7-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: -0.3