Molecule ID: 11338509

IUPAC Name: methyl 3-(4-chlorophenyl)-3-[[(2S)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate

Description: The molecule is a diastereoisomeric mixture of L-(R)- and L-(S)-valifenalate. An anti-peronosporic fungicide, it is used to control mildew in many crops including grapes, potatoes and tomatoes. It has a role as an antifungal agrochemical. It is a diastereoisomeric mixture and an acylamino acid fungicide. It contains a L-(R)-valifenalate and a L-(S)-valifenalate.

SMILES: COC(=O)CC(N=C(O)[C@@H](N=C(O)OC(C)C)C(C)C)c1ccc(Cl)cc1

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

InChI: InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)/t15?,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 93.7 Ų
- LogP: 3.4