3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]-3-phenylbutanoic acid

C25H20F2N2O3 — CID 118341561

IUPAC3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]-3-phenylbutanoic acid
SMILESCC(CC(=O)O)(NC(=O)Nc1c(F)cc(C#Cc2ccccc2)cc1F)c1ccccc1
InChIInChI=1S/C25H20F2N2O3/c1-25(16-22(30)31,19-10-6-3-7-11-19)29-24(32)28-23-20(26)14-18(15-21(23)27)13-12-17-8-4-2-5-9-17/h2-11,14-15H,16H2,1H3,(H,30,31)(H2,28,29,32)
InChIKeyUOPHIJAQPLLMKM-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.88
Rot. Bonds5

About 3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]-3-phenylbutanoic acid

3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]-3-phenylbutanoic acid (PubChem CID 118341561) has the molecular formula C25H20F2N2O3 and a molecular weight of 434.44 g/mol. Its IUPAC name is 3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]-3-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]-3-phenylbutanoic acid
PubChem CID118341561
Molecular FormulaC25H20F2N2O3
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC Name3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]-3-phenylbutanoic acid
SMILESCC(CC(=O)O)(NC(=O)Nc1c(F)cc(C#Cc2ccccc2)cc1F)c1ccccc1
InChIInChI=1S/C25H20F2N2O3/c1-25(16-22(30)31,19-10-6-3-7-11-19)29-24(32)28-23-20(26)14-18(15-21(23)27)13-12-17-8-4-2-5-9-17/h2-11,14-15H,16H2,1H3,(H,30,31)(H2,28,29,32)
InChIKeyUOPHIJAQPLLMKM-UHFFFAOYSA-N
XLogP4.88
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3S)-3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]oxolan-3-yl]acetate
CID 118341677
1-[4-(2-cyanopropan-2-yl)phenyl]-3-(2-phenylbutan-2-yl)urea
CID 86899617
1-(4-chlorophenyl)-3-(1-hydroxy-2-phenylpropan-2-yl)urea
CID 115621952
(3R)-3-(tert-butylsulfinylamino)-3-phenylbutanoic acid
CID 59627207
2-phenyl-4-(3,4,5-trifluorophenyl)but-3-yn-2-ol
CID 146003785
1-(2,6-difluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)urea
CID 70985257
3-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701850
3-(4-fluorophenyl)-3-(methylamino)butanoic acid
CID 65236553
N-(2-hydroxy-2-phenylpropyl)-3-phenylprop-2-ynamide
CID 111825050
3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83077990
N-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide;2-fluoro-2-phosphanylpropanoic acid
CID 156637311
N-[2,4-difluoro-6-(2-phenylethynyl)phenyl]-2,2-dimethylpropanamide;ethyl 2-methylpropanoate
CID 67658666

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]-3-phenylbutanoic acid?
The IUPAC name of 3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]-3-phenylbutanoic acid (CID 118341561) is 3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]-3-phenylbutanoic acid.
What is the SMILES notation for 3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]-3-phenylbutanoic acid?
The canonical SMILES for 3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]-3-phenylbutanoic acid is CC(CC(=O)O)(NC(=O)Nc1c(F)cc(C#Cc2ccccc2)cc1F)c1ccccc1.
What is the InChIKey of 3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]-3-phenylbutanoic acid?
The InChIKey is UOPHIJAQPLLMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N2O3/c1-25(16-22(30)31,19-10-6-3-7-11-19)29-24(32)28-23-20(26)14-18(15-21(23)27)13-12-17-8-4-2-5-9-17/h2-11,14-15H,16H2,1H3,(H,30,31)(H2,28,29,32).
What are the key properties of 3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]-3-phenylbutanoic acid?
3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]-3-phenylbutanoic acid has a molecular weight of 434.44 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-difluoro-4-(2-phenylethynyl)phenyl]carbamoylamino]-3-phenylbutanoic acid is sourced from PubChem (CID 118341561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).