Molecule ID: 134692099

IUPAC Name: 2-[[(2R)-2-aminopropanoyl]amino]-N-[(1S)-1-hydroxy-3-sulfanylpropyl]benzamide

Description: The molecule is a member of the class of benzamides that is 2-aminobenzoic acid in which the hydrogen atom of the carboxy group has been substituted by a [(1S)-1-hydroxy-3-mercaptopropyl]nitrilo group and in which one of the the hydrogens of the amino group has been substituted by a (2R)-2-aminopropanoyl group. It is a metabolite isolated from the endophytic fungus, Fusarium chlamydosporium. It has a role as an antifungal agent, a fungal metabolite and an antineoplastic agent. It is a member of benzamides, an organic hydroxy compound, a thiol, a secondary carboxamide and a primary amino compound. It derives from a D-alanine.

SMILES: C[C@@H](N)C(O)=Nc1ccccc1C(O)=N[C@@H](O)CCS

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

InChI: InChI=1S/C13H19N3O3S/c1-8(14)12(18)15-10-5-3-2-4-9(10)13(19)16-11(17)6-7-20/h2-5,8,11,17,20H,6-7,14H2,1H3,(H,15,18)(H,16,19)/t8-,11+/m1/s1

Molecular Properties:
- Polar Surface Area: 105.0 Ų
- LogP: 0.5