5-(2,6-difluorophenyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C18H25F2NO4 — CID 166445833

IUPAC5-(2,6-difluorophenyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)O)C(C)(C)c1c(F)cccc1F
InChIInChI=1S/C18H25F2NO4/c1-17(2,3)25-16(24)21-13(9-10-14(22)23)18(4,5)15-11(19)7-6-8-12(15)20/h6-8,13H,9-10H2,1-5H3,(H,21,24)(H,22,23)
InChIKeyTWGPYOHZXMVPGF-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.00
Rot. Bonds6

About 5-(2,6-difluorophenyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

5-(2,6-difluorophenyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 166445833) has the molecular formula C18H25F2NO4 and a molecular weight of 357.40 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID166445833
Molecular FormulaC18H25F2NO4
Molecular Weight357.40 g/mol
Exact Mass357.18
IUPAC Name5-(2,6-difluorophenyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(CCC(=O)O)C(C)(C)c1c(F)cccc1F
InChIInChI=1S/C18H25F2NO4/c1-17(2,3)25-16(24)21-13(9-10-14(22)23)18(4,5)15-11(19)7-6-8-12(15)20/h6-8,13H,9-10H2,1-5H3,(H,21,24)(H,22,23)
InChIKeyTWGPYOHZXMVPGF-UHFFFAOYSA-N
XLogP4.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 5-(2,6-difluorophenyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 166445833) is 5-(2,6-difluorophenyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 5-(2,6-difluorophenyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 5-(2,6-difluorophenyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)NC(CCC(=O)O)C(C)(C)c1c(F)cccc1F.
What is the InChIKey of 5-(2,6-difluorophenyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is TWGPYOHZXMVPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO4/c1-17(2,3)25-16(24)21-13(9-10-14(22)23)18(4,5)15-11(19)7-6-8-12(15)20/h6-8,13H,9-10H2,1-5H3,(H,21,24)(H,22,23).
What are the key properties of 5-(2,6-difluorophenyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
5-(2,6-difluorophenyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 357.40 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 166445833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).