Molecule ID: 20593234

IUPAC Name: [(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

Description: The molecule is a carboxamide resulting from the formal condensation of the carboxy group of L-valine with (1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethylamine and replacement of one of the hydrogens attached to the alpha-amino group by a carboxy group. It is the active form of the fungicide benthiavalicarb isopropyl (in which the carbamic acid group has been converted to the corresponding isopropyl ester). It has a role as an antifungal agrochemical. It is an organofluorine compound, a member of benzothiazoles, a carboxamide, a valine derivative, a valinamide fungicide and a benzothiazole fungicide.

SMILES: CC(C)[C@H](NC(=O)O)C(O)=N[C@H](C)c1nc2ccc(F)cc2s1

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

InChI: InChI=1S/C15H18FN3O3S/c1-7(2)12(19-15(21)22)13(20)17-8(3)14-18-10-5-4-9(16)6-11(10)23-14/h4-8,12,19H,1-3H3,(H,17,20)(H,21,22)/t8-,12+/m1/s1

Molecular Properties:
- Polar Surface Area: 120.0 Ų
- LogP: 2.8