3-[2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-3,4-difluorophenyl]propanoic acid

C25H31F2NO3 — CID 143089520

IUPAC3-[2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-3,4-difluorophenyl]propanoic acid
SMILESCC(C)(CC1Cc2ccccc2C1)NCCCOc1c(CCC(=O)O)ccc(F)c1F
InChIInChI=1S/C25H31F2NO3/c1-25(2,16-17-14-19-6-3-4-7-20(19)15-17)28-12-5-13-31-24-18(9-11-22(29)30)8-10-21(26)23(24)27/h3-4,6-8,10,17,28H,5,9,11-16H2,1-2H3,(H,29,30)
InChIKeyFDLXLVZUPDOEIP-UHFFFAOYSA-N
MW431.52 g/mol
LogP4.92
Rot. Bonds11

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

3-[2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-3,4-difluorophenyl]propanoic acid (PubChem CID 143089520) has the molecular formula C25H31F2NO3 and a molecular weight of 431.52 g/mol. Its IUPAC name is 3-[2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-3,4-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-3,4-difluorophenyl]propanoic acid
PubChem CID143089520
Molecular FormulaC25H31F2NO3
Molecular Weight431.52 g/mol
Exact Mass431.23
IUPAC Name3-[2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-3,4-difluorophenyl]propanoic acid
SMILESCC(C)(CC1Cc2ccccc2C1)NCCCOc1c(CCC(=O)O)ccc(F)c1F
InChIInChI=1S/C25H31F2NO3/c1-25(2,16-17-14-19-6-3-4-7-20(19)15-17)28-12-5-13-31-24-18(9-11-22(29)30)8-10-21(26)23(24)27/h3-4,6-8,10,17,28H,5,9,11-16H2,1-2H3,(H,29,30)
InChIKeyFDLXLVZUPDOEIP-UHFFFAOYSA-N
XLogP4.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-3,4-difluorophenyl]propanoic acid?
The IUPAC name of 3-[2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-3,4-difluorophenyl]propanoic acid (CID 143089520) is 3-[2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-3,4-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-3,4-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-3,4-difluorophenyl]propanoic acid is CC(C)(CC1Cc2ccccc2C1)NCCCOc1c(CCC(=O)O)ccc(F)c1F.
What is the InChIKey of 3-[2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-3,4-difluorophenyl]propanoic acid?
The InChIKey is FDLXLVZUPDOEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2NO3/c1-25(2,16-17-14-19-6-3-4-7-20(19)15-17)28-12-5-13-31-24-18(9-11-22(29)30)8-10-21(26)23(24)27/h3-4,6-8,10,17,28H,5,9,11-16H2,1-2H3,(H,29,30).
What are the key properties of 3-[2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-3,4-difluorophenyl]propanoic acid?
3-[2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-3,4-difluorophenyl]propanoic acid has a molecular weight of 431.52 g/mol, XLogP of 4.92, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-3,4-difluorophenyl]propanoic acid is sourced from PubChem (CID 143089520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).