Molecule ID: 133744

IUPAC Name: 2-[[(2S)-2-[bis(carboxymethyl)amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propyl]-(carboxymethyl)amino]acetic acid

Description: The molecule is a tetracarboxylic acid consisting of ethylenediaminetetraacetic acid having a 4-bromoacetamidobenzyl group at the C1-position and (S)-configuration. It has a role as a chelator.

SMILES: O=C(O)CN(CC(=O)O)C[C@H](Cc1ccc(NC(=O)CBr)cc1)N(CC(=O)O)CC(=O)O

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

InChI: InChI=1S/C19H24BrN3O9/c20-6-15(24)21-13-3-1-12(2-4-13)5-14(23(10-18(29)30)11-19(31)32)7-22(8-16(25)26)9-17(27)28/h1-4,14H,5-11H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)/t14-/m0/s1

Molecular Properties:
- Polar Surface Area: 185.0 Ų
- LogP: -3.9