2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

C13H16F2N2O3 — CID 82819422

IUPAC2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1ccc(F)c(NC(=O)N(C)C(C)(C)C(=O)O)c1F
InChIInChI=1S/C13H16F2N2O3/c1-7-5-6-8(14)10(9(7)15)16-12(20)17(4)13(2,3)11(18)19/h5-6H,1-4H3,(H,16,20)(H,18,19)
InChIKeyJSWQATRJOXZBDL-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.60
Rot. Bonds3

About 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 82819422) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID82819422
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1ccc(F)c(NC(=O)N(C)C(C)(C)C(=O)O)c1F
InChIInChI=1S/C13H16F2N2O3/c1-7-5-6-8(14)10(9(7)15)16-12(20)17(4)13(2,3)11(18)19/h5-6H,1-4H3,(H,16,20)(H,18,19)
InChIKeyJSWQATRJOXZBDL-UHFFFAOYSA-N
XLogP2.60
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,6-difluoro-3-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 82802624
2-[(4-fluoro-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62821454
2-[(3-chloro-2-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 62820934
3-(2,6-difluoro-3-methylanilino)-3-oxopropanoic acid
CID 82820377
N-(2,6-difluoro-3-methylphenyl)benzamide
CID 82819371
2-methyl-2-[methyl-[(4-methylsulfanylphenyl)carbamoyl]amino]propanoic acid
CID 62822129
2-[(2,6-difluoro-3-methylphenyl)carbamoyl-prop-2-enylamino]acetic acid
CID 82819343
2-[(5-bromo-2,4-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 102854452
N-(2,6-difluoro-3-methylphenyl)propanamide
CID 82820072
2-methyl-2-[methyl-[(4-methyl-3-nitrophenyl)carbamoyl]amino]propanoic acid
CID 62822499
4-amino-N-(2,6-difluoro-3-methylphenyl)-4-methylpentanamide
CID 82819149
3-(2,6-difluoro-3-methylanilino)-N,N-dimethylpropanamide
CID 82819128

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 82819422) is 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is Cc1ccc(F)c(NC(=O)N(C)C(C)(C)C(=O)O)c1F.
What is the InChIKey of 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is JSWQATRJOXZBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-7-5-6-8(14)10(9(7)15)16-12(20)17(4)13(2,3)11(18)19/h5-6H,1-4H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 286.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluoro-3-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82819422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).