Molecule ID: 70698389

IUPAC Name: 3-[[4-(1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl)benzoyl]amino]propanoic acid

Description: The molecule is a benzenedicarboxamide in which one nitrogen forms the beta-nitogen of beta-alanine and the other is the N of 2,3,3a,4,7,7a-hexahydro-1H-isoindole. It derives from a terephthalamide and a beta-alanine.

SMILES: O=C(O)CCNC(=O)c1ccc(C(=O)N2CC3CC=CCC3C2)cc1

SELFIES: [O][=C][Branch1][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring1][P]

InChI: InChI=1S/C19H22N2O4/c22-17(23)9-10-20-18(24)13-5-7-14(8-6-13)19(25)21-11-15-3-1-2-4-16(15)12-21/h1-2,5-8,15-16H,3-4,9-12H2,(H,20,24)(H,22,23)

Molecular Properties:
- Polar Surface Area: 86.7 Ų
- LogP: 1.6