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

C29H40FNO4 — CID 70867301

IUPAC3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]propanoic acid
SMILESCCC[C@@H](OCC(O)CNC(C)(C)CC1Cc2ccccc2C1)c1cccc(F)c1CCC(=O)O
InChIInChI=1S/C29H40FNO4/c1-4-8-27(25-11-7-12-26(30)24(25)13-14-28(33)34)35-19-23(32)18-31-29(2,3)17-20-15-21-9-5-6-10-22(21)16-20/h5-7,9-12,20,23,27,31-32H,4,8,13-19H2,1-3H3,(H,33,34)/t23?,27-/m1/s1
InChIKeyOXQJBAXHQZNSOG-IQHZPMLTSA-N
MW485.64 g/mol
LogP5.23
Rot. Bonds14

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

3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]propanoic acid (PubChem CID 70867301) has the molecular formula C29H40FNO4 and a molecular weight of 485.64 g/mol. Its IUPAC name is 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]propanoic acid
PubChem CID70867301
Molecular FormulaC29H40FNO4
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]propanoic acid
SMILESCCC[C@@H](OCC(O)CNC(C)(C)CC1Cc2ccccc2C1)c1cccc(F)c1CCC(=O)O
InChIInChI=1S/C29H40FNO4/c1-4-8-27(25-11-7-12-26(30)24(25)13-14-28(33)34)35-19-23(32)18-31-29(2,3)17-20-15-21-9-5-6-10-22(21)16-20/h5-7,9-12,20,23,27,31-32H,4,8,13-19H2,1-3H3,(H,33,34)/t23?,27-/m1/s1
InChIKeyOXQJBAXHQZNSOG-IQHZPMLTSA-N
XLogP5.23
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]propanoic acid?
The IUPAC name of 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]propanoic acid (CID 70867301) is 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]propanoic acid is CCC[C@@H](OCC(O)CNC(C)(C)CC1Cc2ccccc2C1)c1cccc(F)c1CCC(=O)O.
What is the InChIKey of 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]propanoic acid?
The InChIKey is OXQJBAXHQZNSOG-IQHZPMLTSA-N. The full InChI is InChI=1S/C29H40FNO4/c1-4-8-27(25-11-7-12-26(30)24(25)13-14-28(33)34)35-19-23(32)18-31-29(2,3)17-20-15-21-9-5-6-10-22(21)16-20/h5-7,9-12,20,23,27,31-32H,4,8,13-19H2,1-3H3,(H,33,34)/t23?,27-/m1/s1.
What are the key properties of 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]propanoic acid?
3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]propanoic acid has a molecular weight of 485.64 g/mol, XLogP of 5.23, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R)-1-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]butyl]-6-fluorophenyl]propanoic acid is sourced from PubChem (CID 70867301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).