Molecule ID: 134692065

IUPAC Name: 5-[7-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]pentanoic acid

Description: The molecule is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by replacement of the methyl group at position 3 of the isochromene ring with a 4-carboxybutyl group. It has a role as a hapten. It is a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound and a diastereoisomeric mixture. It derives from an ochratoxin A.

SMILES: O=C(O)CCCCC1Cc2c(Cl)cc(C(O)=N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1

SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][O]

InChI: InChI=1S/C24H24ClNO8/c25-17-12-16(22(30)26-18(23(31)32)10-13-6-2-1-3-7-13)21(29)20-15(17)11-14(34-24(20)33)8-4-5-9-19(27)28/h1-3,6-7,12,14,18,29H,4-5,8-11H2,(H,26,30)(H,27,28)(H,31,32)/t14?,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 150.0 Ų
- LogP: 4.9