Molecule ID: 58957760

IUPAC Name: (2S)-5-amino-2-[(3-hydroxy-3-methylhexanoyl)amino]-5-oxopentanoic acid

Description: The molecule is an N(2)-acyl-L-glutamine that has 3-hydroxy-3-methylhexanoyl as the N(2)-acyl group. It is a N(2)-acyl-L-glutamine, a primary carboxamide, a tertiary alcohol and a secondary carboxamide. It derives from a 3-hydroxy-3-methylhexanoic acid. It is a conjugate acid of a N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutaminate.

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

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

InChI: InChI=1S/C12H22N2O5/c1-3-6-12(2,19)7-10(16)14-8(11(17)18)4-5-9(13)15/h8,19H,3-7H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/t8-,12?/m0/s1

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: -0.9