2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid

C12H12F4N2O3 — CID 107642257

IUPAC2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)Nc1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C12H12F4N2O3/c1-3-12(2,10(19)20)18-11(21)17-9-7(15)5(13)4-6(14)8(9)16/h4H,3H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyRVROYZNCKHCZBV-UHFFFAOYSA-N
MW308.23 g/mol
LogP2.62
Rot. Bonds4

About 2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid

2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid (PubChem CID 107642257) has the molecular formula C12H12F4N2O3 and a molecular weight of 308.23 g/mol. Its IUPAC name is 2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid
PubChem CID107642257
Molecular FormulaC12H12F4N2O3
Molecular Weight308.23 g/mol
Exact Mass308.08
IUPAC Name2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)Nc1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C12H12F4N2O3/c1-3-12(2,10(19)20)18-11(21)17-9-7(15)5(13)4-6(14)8(9)16/h4H,3H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyRVROYZNCKHCZBV-UHFFFAOYSA-N
XLogP2.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.23
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 79799059
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79801294
2-[(2,4-dimethyl-3-pyridinyl)carbamoylamino]-2-methylbutanoic acid
CID 112741948
2-methyl-3-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]propanoic acid
CID 107642223
2,2-dimethyl-4-oxo-4-(2,3,5,6-tetrafluoroanilino)butanoic acid
CID 107641460
2-[(4-ethylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798274
2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189
2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576585
2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid
CID 79792256
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid
CID 107629350
ethyl 2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]acetate
CID 103601355
2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 79792917

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid (CID 107642257) is 2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid is CCC(C)(NC(=O)Nc1c(F)c(F)cc(F)c1F)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid?
The InChIKey is RVROYZNCKHCZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O3/c1-3-12(2,10(19)20)18-11(21)17-9-7(15)5(13)4-6(14)8(9)16/h4H,3H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid?
2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid has a molecular weight of 308.23 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 107642257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).