Molecule ID: 443142

IUPAC Name: (3R,4R)-4-amino-3-(1-carboxyethenoxy)cyclohexa-1,5-diene-1-carboxylic acid

Description: The molecule is a dicarboxylic acid comprising chorismic acid having its 4-hydroxy group replaced by an amino group. It derives from a chorismic acid. It is a conjugate acid of a 4-amino-4-deoxychorismate(1-).

SMILES: C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1N)C(=O)O

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

InChI: InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8-/m1/s1

Molecular Properties:
- Polar Surface Area: 110.0 Ų
- LogP: -2.3