Molecule ID: 56927962

IUPAC Name: 2-[2-[[(1S)-5-[acetyl(hydroxy)amino]-1-carboxypentyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid

Description: The molecule is an L-lysine derivative that is N(alpha)-citryl-L-lysine having hydroxy and acetyl substituents attached to the side-chain amino group. It derives from a citric acid. It is a conjugate acid of a N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine(3-).

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][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]

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)/t9-,14?/m0/s1

Molecular Properties:
- Polar Surface Area: 202.0 Ų
- LogP: -2.6