3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-6-ethoxyphenyl]propanoic acid

C29H41NO5 — CID 46701362

About 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-6-ethoxyphenyl]propanoic acid

3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-6-ethoxyphenyl]propanoic acid (PubChem CID 46701362) has the molecular formula C29H41NO5 and a molecular weight of 483.65 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]-6-ethoxyphenyl]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]-6-ethoxyphenyl]propanoic acid
• PubChem CID: 46701362
• Molecular Formula: C29H41NO5
• Molecular Weight: 483.65 g/mol
• Exact Mass: 483.30
• IUPAC Name: 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-6-ethoxyphenyl]propanoic acid
• SMILES: CCOc1cccc([C@@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1CCC(=O)O
• InChI: InChI=1S/C29H41NO5/c1-5-34-27-12-8-11-25(26(27)13-14-28(32)33)20(2)35-19-24(31)18-30-29(3,4)17-21-15-22-9-6-7-10-23(22)16-21/h6-12,20-21,24,30-31H,5,13-19H2,1-4H3,(H,32,33)/t20-,24-/m1/s1
• InChIKey: AORIZERUSZVIQU-HYBUGGRVSA-N
• XLogP: 4.71
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.65
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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]-6-ethoxyphenyl]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]-6-ethoxyphenyl]propanoic acid (CID 46701362) is 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-6-ethoxyphenyl]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]-6-ethoxyphenyl]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]-6-ethoxyphenyl]propanoic acid is CCOc1cccc([C@@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1CCC(=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]-6-ethoxyphenyl]propanoic acid?

The InChIKey is AORIZERUSZVIQU-HYBUGGRVSA-N. The full InChI is InChI=1S/C29H41NO5/c1-5-34-27-12-8-11-25(26(27)13-14-28(32)33)20(2)35-19-24(31)18-30-29(3,4)17-21-15-22-9-6-7-10-23(22)16-21/h6-12,20-21,24,30-31H,5,13-19H2,1-4H3,(H,32,33)/t20-,24-/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]-6-ethoxyphenyl]propanoic acid?

3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-6-ethoxyphenyl]propanoic acid has a molecular weight of 483.65 g/mol, XLogP of 4.71, 14 rotatable bonds, 3 hydrogen bond donors, and 5 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]-6-ethoxyphenyl]propanoic acid is sourced from PubChem (CID 46701362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).