3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid

C9H16F2N2O4 — CID 107481720

IUPAC3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C9H16F2N2O4/c1-6(8(15)16)4-12-9(17)13(2-3-14)5-7(10)11/h6-7,14H,2-5H2,1H3,(H,12,17)(H,15,16)
InChIKeyPSDQLOGUOHZMPM-UHFFFAOYSA-N
MW254.23 g/mol
LogP-0.02
Rot. Bonds7

About 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid

3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid (PubChem CID 107481720) has the molecular formula C9H16F2N2O4 and a molecular weight of 254.23 g/mol. Its IUPAC name is 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid
PubChem CID107481720
Molecular FormulaC9H16F2N2O4
Molecular Weight254.23 g/mol
Exact Mass254.11
IUPAC Name3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid
SMILESCC(CNC(=O)N(CCO)CC(F)F)C(=O)O
InChIInChI=1S/C9H16F2N2O4/c1-6(8(15)16)4-12-9(17)13(2-3-14)5-7(10)11/h6-7,14H,2-5H2,1H3,(H,12,17)(H,15,16)
InChIKeyPSDQLOGUOHZMPM-UHFFFAOYSA-N
XLogP-0.02
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[Propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55010097
2-Methyl-3-[methyl(2,2,2-trifluoroethylcarbamoyl)amino]propanoic acid
CID 61602057
3-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 61606995
3-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62668668
2-Methyl-3-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 62669036
2-Methyl-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 62669037
2-Methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 62671162
3-[Ethyl(2,2,2-trifluoroethylcarbamoyl)amino]-2-methylpropanoic acid
CID 62853731
3-[Ethyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid
CID 63227776
3-[Tert-butyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid
CID 63227818
2-Methyl-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid
CID 63227858
2-Methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid
CID 63227910

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid (CID 107481720) is 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid is CC(CNC(=O)N(CCO)CC(F)F)C(=O)O.
What is the InChIKey of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is PSDQLOGUOHZMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O4/c1-6(8(15)16)4-12-9(17)13(2-3-14)5-7(10)11/h6-7,14H,2-5H2,1H3,(H,12,17)(H,15,16).
What are the key properties of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid?
3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 254.23 g/mol, XLogP of -0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 107481720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).