Molecule ID: 122164824

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

Description: The molecule is an L-alanine derivative in which one of the methyl hydrogens of N-acetyl-L-alanine has been replaced by an (S)-allylsulfinyl group. It is a L-alanine derivative, a L-cysteine derivative, a sulfoxide, a N-acetyl-L-amino acid and an olefinic compound. It derives from an alliin. It is a conjugate acid of a N-acetylalliin(1-).

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][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)/t7-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 103.0 Ų
- LogP: -1.0