Molecule ID: 126456509

IUPAC Name: (2S,3S)-2-[[2-[(1R,2S)-2-[(Z)-5-hydroxypent-2-enyl]-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoate

Description: The molecule is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(+)-12-hydroxy-7-isojasmonyl]-L-isoleucine; major species at pH 7.3. It is a conjugate base of a N-[(+)-12-hydroxy-7-isojasmonyl]isoleucine.

SMILES: CC[C@H](C)[C@H](N=C([O-])C[C@H]1CCC(=O)[C@H]1C/C=C\CCO)C(=O)O

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

InChI: InChI=1S/C18H29NO5/c1-3-12(2)17(18(23)24)19-16(22)11-13-8-9-15(21)14(13)7-5-4-6-10-20/h4-5,12-14,17,20H,3,6-11H2,1-2H3,(H,19,22)(H,23,24)/p-1/b5-4-/t12-,13+,14-,17-/m0/s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 2.1