Molecule ID: 21157

IUPAC Name: 2-amino-4-(butylsulfonimidoyl)butanoic acid

Description: The molecule is a sulfoximide that is the sulfoximine derivative of an analogue of DL-methionine in which the S-methyl group is replaced by S-butyl. It has a role as an EC 6.3.2.2 (glutamate--cysteine ligase) inhibitor. It is a sulfoximide, a non-proteinogenic alpha-amino acid and a member of homocysteines.

SMILES: CCCCS(=N)(=O)CCC(N)C(=O)O

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

InChI: InChI=1S/C8H18N2O3S/c1-2-3-5-14(10,13)6-4-7(9)8(11)12/h7,10H,2-6,9H2,1H3,(H,11,12)

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: -0.6