Molecule ID: 137553776

IUPAC Name: (2S)-5-amino-2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-oxopentanoate

Description: The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine.

SMILES: N=C([O-])CC[C@H](N=C(O)CCCOc1ccc(Cl)cc1Cl)C(=O)O

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

InChI: InChI=1S/C15H18Cl2N2O5/c16-9-3-5-12(10(17)8-9)24-7-1-2-14(21)19-11(15(22)23)4-6-13(18)20/h3,5,8,11H,1-2,4,6-7H2,(H2,18,20)(H,19,21)(H,22,23)/p-1/t11-/m0/s1

Molecular Properties:
- Polar Surface Area: 122.0 Ų
- LogP: 2.8