Molecule ID: 123719

IUPAC Name: 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid

Description: The molecule is a polyamino carboxylic acid, the structure of which is that of BAPTA carrying methyl substituents at C-5 and C-5'. It has a role as a chelator. It derives from a BAPTA.

SMILES: Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(C)ccc2N(CC(=O)O)CC(=O)O)c1

SELFIES: [C][C][=C][C][=C][Branch1][S][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][Branch2][Ring1][#C][O][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][=C][Ring2][Ring2][Ring1]

InChI: InChI=1S/C24H28N2O10/c1-15-3-5-17(25(11-21(27)28)12-22(29)30)19(9-15)35-7-8-36-20-10-16(2)4-6-18(20)26(13-23(31)32)14-24(33)34/h3-6,9-10H,7-8,11-14H2,1-2H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)

Molecular Properties:
- Polar Surface Area: 174.0 Ų
- LogP: 2.9