Molecule ID: 134692066

IUPAC Name: 6-[[(2S)-2-[(5-chloro-8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-7-carbonyl)amino]-3-phenylpropanoyl]amino]hexanoic acid

Description: The molecule is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by amide formation between its carboxy group and 6-aminohexanoic acid. It has a role as a hapten. It is a diastereoisomeric mixture, a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound and a phenylalanine derivative. It derives from an ochratoxin A.

SMILES: CC1Cc2c(Cl)cc(C(O)=N[C@@H](Cc3ccccc3)C(O)=NCCCCCC(=O)O)c(O)c2C(=O)O1

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

InChI: InChI=1S/C26H29ClN2O7/c1-15-12-17-19(27)14-18(23(32)22(17)26(35)36-15)24(33)29-20(13-16-8-4-2-5-9-16)25(34)28-11-7-3-6-10-21(30)31/h2,4-5,8-9,14-15,20,32H,3,6-7,10-13H2,1H3,(H,28,34)(H,29,33)(H,30,31)/t15?,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 142.0 Ų
- LogP: 5.1