Molecule ID: 134820072

IUPAC Name: (2S)-5-amino-2-[[(E)-3-methylhex-2-enoyl]amino]-5-oxopentanoate

Description: The molecule is an N(2)-acyl-L-glutaminate resulting from the deprotonation of the carboxy group of N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutamine. The major species at pH 7.3. It is a conjugate base of a N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutamine.

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

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

InChI: InChI=1S/C12H20N2O4/c1-3-4-8(2)7-11(16)14-9(12(17)18)5-6-10(13)15/h7,9H,3-6H2,1-2H3,(H2,13,15)(H,14,16)(H,17,18)/p-1/b8-7+/t9-/m0/s1

Molecular Properties:
- Polar Surface Area: 112.0 Ų
- LogP: 1.4