4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

C12H21F2NO4 — CID 165493987

IUPAC4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCC(CCC(=O)O)N(CC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21F2NO4/c1-8(5-6-10(16)17)15(7-9(13)14)11(18)19-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyHTHBGHLPIZONQE-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.74
Rot. Bonds6

About 4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid

4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (PubChem CID 165493987) has the molecular formula C12H21F2NO4 and a molecular weight of 281.30 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
PubChem CID165493987
Molecular FormulaC12H21F2NO4
Molecular Weight281.30 g/mol
Exact Mass281.14
IUPAC Name4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
SMILESCC(CCC(=O)O)N(CC(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21F2NO4/c1-8(5-6-10(16)17)15(7-9(13)14)11(18)19-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,16,17)
InChIKeyHTHBGHLPIZONQE-UHFFFAOYSA-N
XLogP2.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The IUPAC name of 4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid (CID 165493987) is 4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid.
What is the SMILES notation for 4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The canonical SMILES for 4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is CC(CCC(=O)O)N(CC(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
The InChIKey is HTHBGHLPIZONQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO4/c1-8(5-6-10(16)17)15(7-9(13)14)11(18)19-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid?
4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid has a molecular weight of 281.30 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid is sourced from PubChem (CID 165493987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).