4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C11H19F2NO4 — CID 106167943

IUPAC4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCC(F)(F)CO)C(=O)O
InChIInChI=1S/C11H19F2NO4/c1-7(2)10(3,9(17)18)4-8(16)14-5-11(12,13)6-15/h7,15H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyCKPDUFBEWMDAAN-UHFFFAOYSA-N
MW267.27 g/mol
LogP0.87
Rot. Bonds7

About 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 106167943) has the molecular formula C11H19F2NO4 and a molecular weight of 267.27 g/mol. Its IUPAC name is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID106167943
Molecular FormulaC11H19F2NO4
Molecular Weight267.27 g/mol
Exact Mass267.13
IUPAC Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)NCC(F)(F)CO)C(=O)O
InChIInChI=1S/C11H19F2NO4/c1-7(2)10(3,9(17)18)4-8(16)14-5-11(12,13)6-15/h7,15H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyCKPDUFBEWMDAAN-UHFFFAOYSA-N
XLogP0.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 106167943) is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)NCC(F)(F)CO)C(=O)O.
What is the InChIKey of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is CKPDUFBEWMDAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO4/c1-7(2)10(3,9(17)18)4-8(16)14-5-11(12,13)6-15/h7,15H,4-6H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 267.27 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 106167943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).