Molecule ID: 3037877

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

Description: The molecule is a tetracarboxylic acid that is chiral and consists of EDTA having a 4-[N'-(2-hydroxyethyl)thioureido]benzyl substituent at the 2-position. It has a role as an epitope. It is a tetracarboxylic acid and a member of thioureas.

SMILES: O=C(O)CN(CC(=O)O)C[C@H](Cc1ccc(NC(S)=NCCO)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][Branch1][C][C][=C][C][=C][Branch1][#Branch2][N][C][Branch1][C][S][=N][C][C][O][C][=C][Ring1][=N][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C20H28N4O9S/c25-6-5-21-20(34)22-14-3-1-13(2-4-14)7-15(24(11-18(30)31)12-19(32)33)8-23(9-16(26)27)10-17(28)29/h1-4,15,25H,5-12H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H2,21,22,34)/t15-/m0/s1

Molecular Properties:
- Polar Surface Area: 232.0 Ų
- LogP: -4.9