2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid

C12H14F2N2O3 — CID 112703481

IUPAC2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid
SMILESO=C(NCC(F)F)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14F2N2O3/c13-10(14)7-15-12(19)16-9(11(17)18)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,17,18)(H2,15,16,19)
InChIKeySOJMQLVIJVNWNV-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.25
Rot. Bonds6

About 2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid

2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid (PubChem CID 112703481) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid
PubChem CID112703481
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid
SMILESO=C(NCC(F)F)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H14F2N2O3/c13-10(14)7-15-12(19)16-9(11(17)18)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,17,18)(H2,15,16,19)
InChIKeySOJMQLVIJVNWNV-UHFFFAOYSA-N
XLogP1.25
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 115408106
2-(2-methylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 4019220
(2S)-3-phenyl-2-(propylcarbamoylamino)propanoic acid
CID 2016664
(2S)-2-(2-acetamidoethylcarbamoylamino)-3-phenylpropanoic acid
CID 61201697
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoic acid
CID 947568
2-(benzylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 23018453
(2R)-3-phenyl-2-(phenylcarbamoylamino)propanoic acid
CID 676399
3-phenyl-2-(2-sulfamoylethylcarbamoylamino)propanoic acid
CID 61201501
2-[[(E)-3-chloroprop-2-enyl]carbamoylamino]-3-phenylpropanoic acid
CID 45333080
2-(3,3-dimethylbutylcarbamoylamino)-3-phenylpropanoic acid
CID 61481285
(2R)-2-(hexylcarbamoylamino)-3-phenylpropanoic acid
CID 7003826
(2S)-3-(4-hydroxyphenyl)-2-(2-methylpropylcarbamoylamino)propanoic acid
CID 61188123

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid (CID 112703481) is 2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid is O=C(NCC(F)F)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid?
The InChIKey is SOJMQLVIJVNWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c13-10(14)7-15-12(19)16-9(11(17)18)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid?
2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid has a molecular weight of 272.25 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylcarbamoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 112703481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).