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

C27H36FNO4 — CID 46701224

About 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-6-fluorophenyl]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-fluorophenyl]propanoic acid (PubChem CID 46701224) has the molecular formula C27H36FNO4 and a molecular weight of 457.59 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]-6-fluorophenyl]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-fluorophenyl]propanoic acid
• PubChem CID: 46701224
• Molecular Formula: C27H36FNO4
• Molecular Weight: 457.59 g/mol
• Exact Mass: 457.26
• IUPAC Name: 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-6-fluorophenyl]propanoic acid
• SMILES: C[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1cccc(F)c1CCC(=O)O
• InChI: InChI=1S/C27H36FNO4/c1-18(23-9-6-10-25(28)24(23)11-12-26(31)32)33-17-22(30)16-29-27(2,3)15-19-13-20-7-4-5-8-21(20)14-19/h4-10,18-19,22,29-30H,11-17H2,1-3H3,(H,31,32)/t18-,22-/m1/s1
• InChIKey: OSHLGUPRMJEUSW-XMSQKQJNSA-N
• XLogP: 4.45
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.59
LogP ≤ 5	4.45
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]-6-fluorophenyl]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-fluorophenyl]propanoic acid (CID 46701224) is 3-[2-[(1R)-1-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-6-fluorophenyl]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-fluorophenyl]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-fluorophenyl]propanoic acid is C[C@@H](OC[C@H](O)CNC(C)(C)CC1Cc2ccccc2C1)c1cccc(F)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-fluorophenyl]propanoic acid?

The InChIKey is OSHLGUPRMJEUSW-XMSQKQJNSA-N. The full InChI is InChI=1S/C27H36FNO4/c1-18(23-9-6-10-25(28)24(23)11-12-26(31)32)33-17-22(30)16-29-27(2,3)15-19-13-20-7-4-5-8-21(20)14-19/h4-10,18-19,22,29-30H,11-17H2,1-3H3,(H,31,32)/t18-,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]-6-fluorophenyl]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-fluorophenyl]propanoic acid has a molecular weight of 457.59 g/mol, XLogP of 4.45, 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]-6-fluorophenyl]propanoic acid is sourced from PubChem (CID 46701224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).