3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-oxopropoxy]-4,5-difluorophenyl]propanoic acid

C25H29F2NO4 — CID 142902252

IUPAC3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-oxopropoxy]-4,5-difluorophenyl]propanoic acid
SMILESCC(C)(CC1Cc2ccccc2C1)NCC(=O)COc1cc(CCC(=O)O)cc(F)c1F
InChIInChI=1S/C25H29F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,28H,7-10,13-15H2,1-2H3,(H,30,31)
InChIKeyABPXTRFBVFUWDB-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.10
Rot. Bonds11

About 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-oxopropoxy]-4,5-difluorophenyl]propanoic acid

3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-oxopropoxy]-4,5-difluorophenyl]propanoic acid (PubChem CID 142902252) has the molecular formula C25H29F2NO4 and a molecular weight of 445.51 g/mol. Its IUPAC name is 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-oxopropoxy]-4,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-oxopropoxy]-4,5-difluorophenyl]propanoic acid
PubChem CID142902252
Molecular FormulaC25H29F2NO4
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-oxopropoxy]-4,5-difluorophenyl]propanoic acid
SMILESCC(C)(CC1Cc2ccccc2C1)NCC(=O)COc1cc(CCC(=O)O)cc(F)c1F
InChIInChI=1S/C25H29F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,28H,7-10,13-15H2,1-2H3,(H,30,31)
InChIKeyABPXTRFBVFUWDB-UHFFFAOYSA-N
XLogP4.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-oxopropoxy]-4,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-oxopropoxy]-4,5-difluorophenyl]propanoic acid (CID 142902252) is 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-oxopropoxy]-4,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-oxopropoxy]-4,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-oxopropoxy]-4,5-difluorophenyl]propanoic acid is CC(C)(CC1Cc2ccccc2C1)NCC(=O)COc1cc(CCC(=O)O)cc(F)c1F.
What is the InChIKey of 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-oxopropoxy]-4,5-difluorophenyl]propanoic acid?
The InChIKey is ABPXTRFBVFUWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2NO4/c1-25(2,13-17-9-18-5-3-4-6-19(18)10-17)28-14-20(29)15-32-22-12-16(7-8-23(30)31)11-21(26)24(22)27/h3-6,11-12,17,28H,7-10,13-15H2,1-2H3,(H,30,31).
What are the key properties of 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-oxopropoxy]-4,5-difluorophenyl]propanoic acid?
3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-oxopropoxy]-4,5-difluorophenyl]propanoic acid has a molecular weight of 445.51 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-oxopropoxy]-4,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 142902252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).