2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid

C13H15FN2O5 — CID 65215598

IUPAC2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)c1ccc([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-7(2)10(13(18)19)6-15-12(17)9-4-3-8(16(20)21)5-11(9)14/h3-5,7,10H,6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyKGBZYXUIXHBOBX-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.82
Rot. Bonds6

About 2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid

2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid (PubChem CID 65215598) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
PubChem CID65215598
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)c1ccc([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-7(2)10(13(18)19)6-15-12(17)9-4-3-8(16(20)21)5-11(9)14/h3-5,7,10H,6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyKGBZYXUIXHBOBX-UHFFFAOYSA-N
XLogP1.82
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.82
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

3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167285
N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106288125
N-(2-amino-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 115301155
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide
CID 111451339
N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 113275950
N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide
CID 106117689
N-(1-amino-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 65191293
3-methyl-2-[[[2-(3-nitrophenyl)acetyl]amino]methyl]butanoic acid
CID 104540991
N-(1-bromo-3-methylbutan-2-yl)-2-fluoro-4-nitrobenzamide
CID 114316186
2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide
CID 111485080
2-[[(4-fluoro-2-hydroxybenzoyl)amino]methyl]-3-methylbutanoic acid
CID 107013642
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-2-fluoro-4-nitrobenzamide
CID 87021093

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid (CID 65215598) is 2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)c1ccc([N+](=O)[O-])cc1F)C(=O)O.
What is the InChIKey of 2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is KGBZYXUIXHBOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-7(2)10(13(18)19)6-15-12(17)9-4-3-8(16(20)21)5-11(9)14/h3-5,7,10H,6H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid?
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 298.27 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65215598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).