Molecule ID: 56928008

IUPAC Name: 2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxylatopentyl]amino]-2-oxoethyl]-2-hydroxybutanedioate

Description: The molecule is a tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine. It is a conjugate base of a N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine.

SMILES: CC(=O)N(O)CCCC[C@H](N=C([O-])CC(O)(CC(=O)[O-])C(=O)O)C(=O)[O-]

SELFIES: [C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1]

InChI: InChI=1S/C14H22N2O10/c1-8(17)16(26)5-3-2-4-9(12(21)22)15-10(18)6-14(25,13(23)24)7-11(19)20/h9,25-26H,2-7H2,1H3,(H,15,18)(H,19,20)(H,21,22)(H,23,24)/p-3/t9-,14?/m0/s1

Molecular Properties:
- Polar Surface Area: 210.0 Ų
- LogP: -0.6