Molecule ID: 24748764

IUPAC Name: methyl 4-amino-2-(2,3-dihydroxy-3-methylbutyl)benzoate

Description: The molecule is a benzoate ester that is methyl 4-aminobenzoate substituted by a 2,3-dihydroxy-3-methylbutyl group at position 2. It is isolated from the wood-decayed fungus Xylaria sp.BCC9653 and exhibits potent cytotoxicity against African green monkey kidney fibroblast (Vero) cells. It has a role as a metabolite. It is an aromatic amine, a primary amino compound, a benzoate ester, a tertiary alcohol, a secondary alcohol and a diol.

SMILES: COC(=O)c1ccc(N)cc1CC(O)C(C)(C)O

SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O]

InChI: InChI=1S/C13H19NO4/c1-13(2,17)11(15)7-8-6-9(14)4-5-10(8)12(16)18-3/h4-6,11,15,17H,7,14H2,1-3H3

Molecular Properties:
- Polar Surface Area: 92.8 Ų
- LogP: 0.7