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

C28H39NO5 — CID 46701361

About 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-6-methoxyphenyl]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-methoxyphenyl]propanoic acid (PubChem CID 46701361) has the molecular formula C28H39NO5 and a molecular weight of 469.62 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-methoxyphenyl]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-methoxyphenyl]propanoic acid
• PubChem CID: 46701361
• Molecular Formula: C28H39NO5
• Molecular Weight: 469.62 g/mol
• Exact Mass: 469.28
• 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-methoxyphenyl]propanoic acid
• SMILES: COc1cccc([C@@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c1CCC(=O)O
• InChI: InChI=1S/C28H39NO5/c1-19(24-10-7-11-26(33-4)25(24)12-13-27(31)32)34-18-23(30)17-29-28(2,3)16-20-14-21-8-5-6-9-22(21)15-20/h5-11,19-20,23,29-30H,12-18H2,1-4H3,(H,31,32)/t19-,23-/m1/s1
• InChIKey: XPNCIIREEYJAQQ-AUSIDOKSSA-N
• XLogP: 4.32
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.62
LogP ≤ 5	4.32
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-methoxyphenyl]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-methoxyphenyl]propanoic acid (CID 46701361) is 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-6-methoxyphenyl]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-methoxyphenyl]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-methoxyphenyl]propanoic acid is COc1cccc([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-methoxyphenyl]propanoic acid?

The InChIKey is XPNCIIREEYJAQQ-AUSIDOKSSA-N. The full InChI is InChI=1S/C28H39NO5/c1-19(24-10-7-11-26(33-4)25(24)12-13-27(31)32)34-18-23(30)17-29-28(2,3)16-20-14-21-8-5-6-9-22(21)15-20/h5-11,19-20,23,29-30H,12-18H2,1-4H3,(H,31,32)/t19-,23-/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-methoxyphenyl]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-methoxyphenyl]propanoic acid has a molecular weight of 469.62 g/mol, XLogP of 4.32, 13 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-methoxyphenyl]propanoic acid is sourced from PubChem (CID 46701361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).