3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid

C12H12F2N2O5 — CID 64672093

IUPAC3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H12F2N2O5/c1-12(2,5-10(17)18)15-11(19)6-3-9(16(20)21)8(14)4-7(6)13/h3-4H,5H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyDXNGVDYHEWZNIN-UHFFFAOYSA-N
MW302.23 g/mol
LogP1.86
Rot. Bonds5

About 3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid

3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 64672093) has the molecular formula C12H12F2N2O5 and a molecular weight of 302.23 g/mol. Its IUPAC name is 3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid
PubChem CID64672093
Molecular FormulaC12H12F2N2O5
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H12F2N2O5/c1-12(2,5-10(17)18)15-11(19)6-3-9(16(20)21)8(14)4-7(6)13/h3-4H,5H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyDXNGVDYHEWZNIN-UHFFFAOYSA-N
XLogP1.86
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2,4-difluoro-5-nitrobenzamide
CID 64592660
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104583877
2,4-difluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-nitrobenzamide
CID 107866615
N-(4-amino-2-methyl-4-oxobutan-2-yl)-4,5-difluoro-2-nitrobenzamide
CID 104579559
3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 64672306
3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 64671855
N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide
CID 65315195
3-methyl-3-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid
CID 64671123
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 104699070
3-methyl-3-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749914
3-methyl-3-[(3-methyl-2-nitrobenzoyl)amino]butanoic acid
CID 64671491
N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide
CID 104585569

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid (CID 64672093) is 3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is DXNGVDYHEWZNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O5/c1-12(2,5-10(17)18)15-11(19)6-3-9(16(20)21)8(14)4-7(6)13/h3-4H,5H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid?
3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 302.23 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluoro-5-nitrobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64672093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).