3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C13H13F2N3O5 — CID 122079232

IUPAC3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1cc(C#N)ccc1OC(F)F)C(=O)O
InChIInChI=1S/C13H13F2N3O5/c1-13(22,10(19)20)6-17-12(21)18-8-4-7(5-16)2-3-9(8)23-11(14)15/h2-4,11,22H,6H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyHRILCFPREMBZBF-UHFFFAOYSA-N
MW329.26 g/mol
LogP1.12
Rot. Bonds6

About 3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122079232) has the molecular formula C13H13F2N3O5 and a molecular weight of 329.26 g/mol. Its IUPAC name is 3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122079232
Molecular FormulaC13H13F2N3O5
Molecular Weight329.26 g/mol
Exact Mass329.08
IUPAC Name3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1cc(C#N)ccc1OC(F)F)C(=O)O
InChIInChI=1S/C13H13F2N3O5/c1-13(22,10(19)20)6-17-12(21)18-8-4-7(5-16)2-3-9(8)23-11(14)15/h2-4,11,22H,6H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyHRILCFPREMBZBF-UHFFFAOYSA-N
XLogP1.12
TPSA131.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-1-cyanobutan-2-yl]-3-[5-cyano-2-(difluoromethoxy)phenyl]urea
CID 99703621
3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122089193
1-[5-cyano-2-(difluoromethoxy)phenyl]-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 129375104
2-hydroxy-2-methyl-3-[(2-propan-2-yloxyphenyl)carbamoylamino]propanoic acid
CID 122076220
3-[(2-fluoro-4-propan-2-yloxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122078377
2-hydroxy-2-methyl-3-[(3-methyl-4-propan-2-yloxyphenyl)carbamoylamino]propanoic acid
CID 122085546
3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66178066
3-[[1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122090370
5-(5-cyano-2-propan-2-yloxyanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 47704156
1-(5-cyano-2-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)urea
CID 60569804
3-[3-(4-cyanophenyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
CID 77113958
3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66175112

Frequently Asked Questions

What is the IUPAC name of 3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 122079232) is 3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)Nc1cc(C#N)ccc1OC(F)F)C(=O)O.
What is the InChIKey of 3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is HRILCFPREMBZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O5/c1-13(22,10(19)20)6-17-12(21)18-8-4-7(5-16)2-3-9(8)23-11(14)15/h2-4,11,22H,6H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 329.26 g/mol, XLogP of 1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122079232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).