3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoic acid

C27H35F2NO4 — CID 58572749

About 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoic acid

3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoic acid (PubChem CID 58572749) has the molecular formula C27H35F2NO4 and a molecular weight of 475.58 g/mol. Its IUPAC name is 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoic acid
• PubChem CID: 58572749
• Molecular Formula: C27H35F2NO4
• Molecular Weight: 475.58 g/mol
• Exact Mass: 475.25
• IUPAC Name: 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoic acid
• SMILES: C[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1cc(F)c(F)cc1CCC(=O)O
• InChI: InChI=1S/C27H35F2NO4/c1-17(23-13-25(29)24(28)12-21(23)8-9-26(32)33)34-16-22(31)15-30-27(2,3)14-18-10-19-6-4-5-7-20(19)11-18/h4-7,12-13,17-18,22,30-31H,8-11,14-16H2,1-3H3,(H,32,33)/t17-,22-/m1/s1
• InChIKey: FTQLXSXFXWMYSB-VGOFRKELSA-N
• XLogP: 4.59
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.58
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoic acid?

The IUPAC name of 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoic acid (CID 58572749) is 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoic acid.

What is the SMILES notation for 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoic acid?

The canonical SMILES for 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoic acid is C[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1cc(F)c(F)cc1CCC(=O)O.

What is the InChIKey of 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoic acid?

The InChIKey is FTQLXSXFXWMYSB-VGOFRKELSA-N. The full InChI is InChI=1S/C27H35F2NO4/c1-17(23-13-25(29)24(28)12-21(23)8-9-26(32)33)34-16-22(31)15-30-27(2,3)14-18-10-19-6-4-5-7-20(19)11-18/h4-7,12-13,17-18,22,30-31H,8-11,14-16H2,1-3H3,(H,32,33)/t17-,22-/m1/s1.

What are the key properties of 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoic acid?

3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoic acid has a molecular weight of 475.58 g/mol, XLogP of 4.59, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-4,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 58572749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).