Molecule ID: 118796869

IUPAC Name: 3-[[(2S)-4-carboxy-1-[[(1S)-1,3-dicarboxypropyl]amino]-1-oxobutan-2-yl]carbamoyl]-3-hydroxypentanedioic acid

Description: The molecule is a dipeptide that is Glu-Glu in which one of the amino terminal hydrogens is replaced by a beta-citryl group. It derives from a citric acid and a Glu-Glu.

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

SELFIES: [O][=C][Branch1][C][O][C][C][C@H1][Branch2][Ring2][#Branch1][N][=C][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][=C][Branch1][C][O][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

InChI: InChI=1S/C16H22N2O13/c19-9(20)3-1-7(13(27)17-8(14(28)29)2-4-10(21)22)18-15(30)16(31,5-11(23)24)6-12(25)26/h7-8,31H,1-6H2,(H,17,27)(H,18,30)(H,19,20)(H,21,22)(H,23,24)(H,25,26)(H,28,29)/t7-,8-/m0/s1

Molecular Properties:
- Polar Surface Area: 265.0 Ų
- LogP: -3.5