3-[[6-(difluoromethoxy)-3-pyridinyl]carbamoyl-methylamino]-2-methylpropanoic acid

C12H15F2N3O4 — CID 122093034

IUPAC3-[[6-(difluoromethoxy)-3-pyridinyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1ccc(OC(F)F)nc1)C(=O)O
InChIInChI=1S/C12H15F2N3O4/c1-7(10(18)19)6-17(2)12(20)16-8-3-4-9(15-5-8)21-11(13)14/h3-5,7,11H,6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyWHSPEFPPRXDOHZ-UHFFFAOYSA-N
MW303.27 g/mol
LogP1.87
Rot. Bonds6

About 3-[[6-(difluoromethoxy)-3-pyridinyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[6-(difluoromethoxy)-3-pyridinyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122093034) has the molecular formula C12H15F2N3O4 and a molecular weight of 303.27 g/mol. Its IUPAC name is 3-[[6-(difluoromethoxy)-3-pyridinyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[6-(difluoromethoxy)-3-pyridinyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122093034
Molecular FormulaC12H15F2N3O4
Molecular Weight303.27 g/mol
Exact Mass303.10
IUPAC Name3-[[6-(difluoromethoxy)-3-pyridinyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1ccc(OC(F)F)nc1)C(=O)O
InChIInChI=1S/C12H15F2N3O4/c1-7(10(18)19)6-17(2)12(20)16-8-3-4-9(15-5-8)21-11(13)14/h3-5,7,11H,6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyWHSPEFPPRXDOHZ-UHFFFAOYSA-N
XLogP1.87
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-butan-2-yloxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122077718
2-methyl-3-[methyl-[(5-methyl-2-pyridinyl)carbamoyl]amino]propanoic acid
CID 122089410
2-methyl-3-[methyl(pyrimidin-2-ylcarbamoyl)amino]propanoic acid
CID 55007752
3-[[3-(2-fluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122086785
3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114257758
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933
3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075590
2-methyl-3-[methyl-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]amino]propanoic acid
CID 122074743
6-(difluoromethoxy)-N-methylpyridin-3-amine
CID 122647422
2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122078901
2-methyl-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid
CID 55007172
N-[6-(difluoromethoxy)-3-pyridinyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)butanamide
CID 138993474

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(difluoromethoxy)-3-pyridinyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[6-(difluoromethoxy)-3-pyridinyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122093034) is 3-[[6-(difluoromethoxy)-3-pyridinyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[6-(difluoromethoxy)-3-pyridinyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[6-(difluoromethoxy)-3-pyridinyl]carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)Nc1ccc(OC(F)F)nc1)C(=O)O.
What is the InChIKey of 3-[[6-(difluoromethoxy)-3-pyridinyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is WHSPEFPPRXDOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O4/c1-7(10(18)19)6-17(2)12(20)16-8-3-4-9(15-5-8)21-11(13)14/h3-5,7,11H,6H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[6-(difluoromethoxy)-3-pyridinyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[6-(difluoromethoxy)-3-pyridinyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 303.27 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(difluoromethoxy)-3-pyridinyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122093034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).