2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid

C12H14F2N2O4 — CID 115408106

IUPAC2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(NCC(F)F)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H14F2N2O4/c13-10(14)6-15-12(20)16-9(11(18)19)5-7-1-3-8(17)4-2-7/h1-4,9-10,17H,5-6H2,(H,18,19)(H2,15,16,20)
InChIKeyHQRWTCWBZSKTCV-UHFFFAOYSA-N
MW288.25 g/mol
LogP0.95
Rot. Bonds6

About 2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid

2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 115408106) has the molecular formula C12H14F2N2O4 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID115408106
Molecular FormulaC12H14F2N2O4
Molecular Weight288.25 g/mol
Exact Mass288.09
IUPAC Name2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(NCC(F)F)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C12H14F2N2O4/c13-10(14)6-15-12(20)16-9(11(18)19)5-7-1-3-8(17)4-2-7/h1-4,9-10,17H,5-6H2,(H,18,19)(H2,15,16,20)
InChIKeyHQRWTCWBZSKTCV-UHFFFAOYSA-N
XLogP0.95
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid
CID 112703481
(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 61188123
(2R)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 104905883
3-(4-hydroxyphenyl)-2-(2-methoxypropylcarbamoylamino)propanoic acid
CID 102699598
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
(2R)-2-(3-aminopropylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905925
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
(2R)-2-(but-3-ynylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905933
(2R)-2-(2-cyclopropylethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 104905935
3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid
CID 61194452
(2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
CID 106222960

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid (CID 115408106) is 2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid is O=C(NCC(F)F)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is HQRWTCWBZSKTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O4/c13-10(14)6-15-12(20)16-9(11(18)19)5-7-1-3-8(17)4-2-7/h1-4,9-10,17H,5-6H2,(H,18,19)(H2,15,16,20).
What are the key properties of 2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid?
2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 288.25 g/mol, XLogP of 0.95, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 115408106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).