3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid

C31H32F3N3O7 — CID 90667318

IUPAC3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)COc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1CCC(=O)O
InChIInChI=1S/C31H32F3N3O7/c1-30(2,3)44-28(41)18-43-25-14-13-22(17-20(25)10-15-27(39)40)35-26(38)16-19-8-11-21(12-9-19)36-29(42)37-24-7-5-4-6-23(24)31(32,33)34/h4-9,11-14,17H,10,15-16,18H2,1-3H3,(H,35,38)(H,39,40)(H2,36,37,42)
InChIKeyCNBSTQLXOSMLDH-UHFFFAOYSA-N
MW615.61 g/mol
LogP6.27
Rot. Bonds11

About 3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid

3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid (PubChem CID 90667318) has the molecular formula C31H32F3N3O7 and a molecular weight of 615.61 g/mol. Its IUPAC name is 3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
PubChem CID90667318
Molecular FormulaC31H32F3N3O7
Molecular Weight615.61 g/mol
Exact Mass615.22
IUPAC Name3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
SMILESCC(C)(C)OC(=O)COc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1CCC(=O)O
InChIInChI=1S/C31H32F3N3O7/c1-30(2,3)44-28(41)18-43-25-14-13-22(17-20(25)10-15-27(39)40)35-26(38)16-19-8-11-21(12-9-19)36-29(42)37-24-7-5-4-6-23(24)31(32,33)34/h4-9,11-14,17H,10,15-16,18H2,1-3H3,(H,35,38)(H,39,40)(H2,36,37,42)
InChIKeyCNBSTQLXOSMLDH-UHFFFAOYSA-N
XLogP6.27
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.61
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid (CID 90667318) is 3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid is CC(C)(C)OC(=O)COc1ccc(NC(=O)Cc2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)cc1CCC(=O)O.
What is the InChIKey of 3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
The InChIKey is CNBSTQLXOSMLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O7/c1-30(2,3)44-28(41)18-43-25-14-13-22(17-20(25)10-15-27(39)40)35-26(38)16-19-8-11-21(12-9-19)36-29(42)37-24-7-5-4-6-23(24)31(32,33)34/h4-9,11-14,17H,10,15-16,18H2,1-3H3,(H,35,38)(H,39,40)(H2,36,37,42).
What are the key properties of 3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid?
3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid has a molecular weight of 615.61 g/mol, XLogP of 6.27, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-[[2-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 90667318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).