3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid

C12H13BrF2N2O3 — CID 65498833

IUPAC3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1c(F)cc(Br)cc1F)C(=O)O
InChIInChI=1S/C12H13BrF2N2O3/c1-6(11(18)19)5-17(2)12(20)16-10-8(14)3-7(13)4-9(10)15/h3-4,6H,5H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyHZMFCFFJCMYYMT-UHFFFAOYSA-N
MW351.15 g/mol
LogP2.91
Rot. Bonds4

About 3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 65498833) has the molecular formula C12H13BrF2N2O3 and a molecular weight of 351.15 g/mol. Its IUPAC name is 3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID65498833
Molecular FormulaC12H13BrF2N2O3
Molecular Weight351.15 g/mol
Exact Mass350.01
IUPAC Name3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1c(F)cc(Br)cc1F)C(=O)O
InChIInChI=1S/C12H13BrF2N2O3/c1-6(11(18)19)5-17(2)12(20)16-10-8(14)3-7(13)4-9(10)15/h3-4,6H,5H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyHZMFCFFJCMYYMT-UHFFFAOYSA-N
XLogP2.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007474
3-[(4-bromo-5-fluoro-2-methoxycarbonylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122089680
3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122091610
3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 107530124
3-[(3-bromo-5-fluorophenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
CID 71980660
3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62853547
2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid
CID 122111592
2-methyl-3-[methyl(pyrimidin-2-ylcarbamoyl)amino]propanoic acid
CID 55007752
3-[(4-bromo-3-methoxyphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 82859933
3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851757
4-bromo-2,6-difluoro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 103747220

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 65498833) is 3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)Nc1c(F)cc(Br)cc1F)C(=O)O.
What is the InChIKey of 3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is HZMFCFFJCMYYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O3/c1-6(11(18)19)5-17(2)12(20)16-10-8(14)3-7(13)4-9(10)15/h3-4,6H,5H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 351.15 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65498833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).