3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid

C12H13F2NO3 — CID 55008235

IUPAC3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-7(12(17)18)6-15(2)11(16)9-4-3-8(13)5-10(9)14/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyCPXVALGAKVSKFI-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.76
Rot. Bonds4

About 3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid

3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid (PubChem CID 55008235) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
PubChem CID55008235
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H13F2NO3/c1-7(12(17)18)6-15(2)11(16)9-4-3-8(13)5-10(9)14/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeyCPXVALGAKVSKFI-UHFFFAOYSA-N
XLogP1.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 124517356
4-(2,4-difluorophenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414908
3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 122107756
N-(2-chloro-3-methoxypropyl)-2,4-difluoro-N-methylbenzamide
CID 55186682
3-[(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-methylamino]-2-methylpropanoic acid
CID 119228708
2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid
CID 119228036
N-butyl-2,4-difluoro-N-methylbenzamide
CID 86978137
2-[(2,4-difluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 62034804
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-fluoro-4-hydroxy-N-methylbenzamide
CID 107676000
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
N-(cyclopropylmethyl)-2,4-difluoro-N-methylbenzamide
CID 94158144
3-[(2-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid
CID 122111769

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid (CID 55008235) is 3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)c1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is CPXVALGAKVSKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-7(12(17)18)6-15(2)11(16)9-4-3-8(13)5-10(9)14/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid?
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 257.24 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55008235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).