2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

C12H21F2NO5 — CID 54207044

IUPAC2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(O)C(F)(F)C(=O)O
InChIInChI=1S/C12H21F2NO5/c1-6(2)7(8(16)12(13,14)9(17)18)15-10(19)20-11(3,4)5/h6-8,16H,1-5H3,(H,15,19)(H,17,18)
InChIKeyPTFGYEHMLNGBJI-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.62
Rot. Bonds5

About 2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid

2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 54207044) has the molecular formula C12H21F2NO5 and a molecular weight of 297.30 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID54207044
Molecular FormulaC12H21F2NO5
Molecular Weight297.30 g/mol
Exact Mass297.14
IUPAC Name2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(O)C(F)(F)C(=O)O
InChIInChI=1S/C12H21F2NO5/c1-6(2)7(8(16)12(13,14)9(17)18)15-10(19)20-11(3,4)5/h6-8,16H,1-5H3,(H,15,19)(H,17,18)
InChIKeyPTFGYEHMLNGBJI-UHFFFAOYSA-N
XLogP1.62
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 54207044) is 2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)C(NC(=O)OC(C)(C)C)C(O)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is PTFGYEHMLNGBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO5/c1-6(2)7(8(16)12(13,14)9(17)18)15-10(19)20-11(3,4)5/h6-8,16H,1-5H3,(H,15,19)(H,17,18).
What are the key properties of 2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 297.30 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 54207044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).