Molecule ID: 126843443

IUPAC Name: (2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoate

Description: The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-isoleucine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-isoleucine(1-). It is a conjugate base of a N-oleoyl-L-isoleucine.

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

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

InChI: InChI=1S/C24H45NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h12-13,21,23H,4-11,14-20H2,1-3H3,(H,25,26)(H,27,28)/p-1/b13-12-/t21-,23-/m0/s1

Molecular Properties:
- Polar Surface Area: 69.2 Ų
- LogP: 9.0