Molecule ID: 28125476

IUPAC Name: methyl 3-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate

Description: The molecule is a methyl 3-{4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl}propanoate that has S configuration. The drug esmolol is a racemate comprising equimolar amounts of (R)- and (S)-esmolol. While the S enantiomer possesses all of the heart rate control, both the R and the S enantiomer contribute to lowering blood pressure. It is an enantiomer of a (R)-esmolol.

SMILES: COC(=O)CCc1ccc(OC[C@@H](O)CNC(C)C)cc1

SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=C][O][C][C@@H1][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C]

InChI: InChI=1S/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/t14-/m0/s1

Molecular Properties:
- Polar Surface Area: 67.8 Ų
- LogP: 1.9