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

C28H36F3NO4 — CID 46701292

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

3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 46701292) has the molecular formula C28H36F3NO4 and a molecular weight of 507.59 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]-5-(trifluoromethyl)phenyl]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]-5-(trifluoromethyl)phenyl]propanoic acid
• PubChem CID: 46701292
• Molecular Formula: C28H36F3NO4
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.26
• IUPAC Name: 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-(trifluoromethyl)phenyl]propanoic acid
• SMILES: C[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1ccc(C(F)(F)F)cc1CCC(=O)O
• InChI: InChI=1S/C28H36F3NO4/c1-18(25-10-9-23(28(29,30)31)14-22(25)8-11-26(34)35)36-17-24(33)16-32-27(2,3)15-19-12-20-6-4-5-7-21(20)13-19/h4-7,9-10,14,18-19,24,32-33H,8,11-13,15-17H2,1-3H3,(H,34,35)/t18-,24-/m1/s1
• InChIKey: KTEGYLNMKZZZNH-HOYKHHGWSA-N
• XLogP: 5.33
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.33
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]-5-(trifluoromethyl)phenyl]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]-5-(trifluoromethyl)phenyl]propanoic acid (CID 46701292) is 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-(trifluoromethyl)phenyl]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]-5-(trifluoromethyl)phenyl]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]-5-(trifluoromethyl)phenyl]propanoic acid is C[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1ccc(C(F)(F)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]-5-(trifluoromethyl)phenyl]propanoic acid?

The InChIKey is KTEGYLNMKZZZNH-HOYKHHGWSA-N. The full InChI is InChI=1S/C28H36F3NO4/c1-18(25-10-9-23(28(29,30)31)14-22(25)8-11-26(34)35)36-17-24(33)16-32-27(2,3)15-19-12-20-6-4-5-7-21(20)13-19/h4-7,9-10,14,18-19,24,32-33H,8,11-13,15-17H2,1-3H3,(H,34,35)/t18-,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]-5-(trifluoromethyl)phenyl]propanoic acid?

3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 507.59 g/mol, XLogP of 5.33, 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]-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 46701292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).