Molecule ID: 52922063

IUPAC Name: (2S,3R)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid

Description: The molecule is an N-acyl-L-amino acid obtained by formal condensation of the carboxy group of oleic acid with the amino group of L-threonine. It has a role as a mouse metabolite. It is a N-acyl-L-amino acid and a L-threonine derivative. It derives from an oleic acid.

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

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

InChI: InChI=1S/C22H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h10-11,19,21,24H,3-9,12-18H2,1-2H3,(H,23,25)(H,26,27)/b11-10-/t19-,21+/m1/s1

Molecular Properties:
- Polar Surface Area: 86.6 Ų
- LogP: 6.4