3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid;hydrochloride

C25H33ClFNO4 — CID 68771191

About 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid;hydrochloride

3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid;hydrochloride (PubChem CID 68771191) has the molecular formula C25H33ClFNO4 and a molecular weight of 465.99 g/mol. Its IUPAC name is 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid;hydrochloride
• PubChem CID: 68771191
• Molecular Formula: C25H33ClFNO4
• Molecular Weight: 465.99 g/mol
• Exact Mass: 465.21
• IUPAC Name: 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid;hydrochloride
• SMILES: CC(C)(CC1Cc2ccccc2C1)NC[C@H](O)COc1cc(CCC(=O)O)ccc1F.Cl
• InChI: InChI=1S/C25H32FNO4.ClH/c1-25(2,14-18-11-19-5-3-4-6-20(19)12-18)27-15-21(28)16-31-23-13-17(7-9-22(23)26)8-10-24(29)30;/h3-7,9,13,18,21,27-28H,8,10-12,14-16H2,1-2H3,(H,29,30);1H/t21-;/m0./s1
• InChIKey: MPGSHUYHOPADTQ-BOXHHOBZSA-N
• XLogP: 4.18
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.99
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid;hydrochloride?

The IUPAC name of 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid;hydrochloride (CID 68771191) is 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid;hydrochloride.

What is the SMILES notation for 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid;hydrochloride?

The canonical SMILES for 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid;hydrochloride is CC(C)(CC1Cc2ccccc2C1)NC[C@H](O)COc1cc(CCC(=O)O)ccc1F.Cl.

What is the InChIKey of 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid;hydrochloride?

The InChIKey is MPGSHUYHOPADTQ-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H32FNO4.ClH/c1-25(2,14-18-11-19-5-3-4-6-20(19)12-18)27-15-21(28)16-31-23-13-17(7-9-22(23)26)8-10-24(29)30;/h3-7,9,13,18,21,27-28H,8,10-12,14-16H2,1-2H3,(H,29,30);1H/t21-;/m0./s1.

What are the key properties of 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid;hydrochloride?

3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid;hydrochloride has a molecular weight of 465.99 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2S)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4-fluorophenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 68771191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).