3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H17F6NO4 — CID 170880374

IUPAC3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C16H17F6NO4/c1-14(2,3)27-13(26)23-11(12(24)25)6-8-4-5-9(15(17,18)19)7-10(8)16(20,21)22/h4-5,7,11H,6H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyVAXYUEDZSOWFHR-UHFFFAOYSA-N
MW401.30 g/mol
LogP4.24
Rot. Bonds4

About 3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170880374) has the molecular formula C16H17F6NO4 and a molecular weight of 401.30 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170880374
Molecular FormulaC16H17F6NO4
Molecular Weight401.30 g/mol
Exact Mass401.11
IUPAC Name3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C(=O)O
InChIInChI=1S/C16H17F6NO4/c1-14(2,3)27-13(26)23-11(12(24)25)6-8-4-5-9(15(17,18)19)7-10(8)16(20,21)22/h4-5,7,11H,6H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyVAXYUEDZSOWFHR-UHFFFAOYSA-N
XLogP4.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170880374) is 3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C(=O)O.
What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is VAXYUEDZSOWFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6NO4/c1-14(2,3)27-13(26)23-11(12(24)25)6-8-4-5-9(15(17,18)19)7-10(8)16(20,21)22/h4-5,7,11H,6H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 401.30 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170880374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).