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

C12H12F2N2O5 — CID 104699068

IUPAC4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cc(F)c([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C12H12F2N2O5/c1-6(12(18)19)2-3-15-11(17)7-4-9(14)10(16(20)21)5-8(7)13/h4-6H,2-3H2,1H3,(H,15,17)(H,18,19)
InChIKeyTZKGGFNEWUKKQP-UHFFFAOYSA-N
MW302.23 g/mol
LogP1.71
Rot. Bonds6

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

4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid (PubChem CID 104699068) has the molecular formula C12H12F2N2O5 and a molecular weight of 302.23 g/mol. Its IUPAC name is 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid
PubChem CID104699068
Molecular FormulaC12H12F2N2O5
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cc(F)c([N+](=O)[O-])cc1F)C(=O)O
InChIInChI=1S/C12H12F2N2O5/c1-6(12(18)19)2-3-15-11(17)7-4-9(14)10(16(20)21)5-8(7)13/h4-6H,2-3H2,1H3,(H,15,17)(H,18,19)
InChIKeyTZKGGFNEWUKKQP-UHFFFAOYSA-N
XLogP1.71
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 51.71
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

4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 104699070
2,5-difluoro-4-nitro-N-pent-3-ynylbenzamide
CID 104581167
(2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823054
2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide
CID 104699391
2-methyl-4-[(2,4,5-trifluoro-3-hydroxybenzoyl)amino]butanoic acid
CID 80538589
N-[2-(dimethylamino)-2-methylpropyl]-2,5-difluoro-4-nitrobenzamide
CID 104585569
2,5-difluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]-4-nitrobenzamide
CID 106305789
5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid
CID 104682434
4-[(2,3-dichloro-5-nitrobenzoyl)amino]-2-methylbutanoic acid
CID 107186494
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670
4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538601
N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104705350

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid (CID 104699068) is 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid is CC(CCNC(=O)c1cc(F)c([N+](=O)[O-])cc1F)C(=O)O.
What is the InChIKey of 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is TZKGGFNEWUKKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O5/c1-6(12(18)19)2-3-15-11(17)7-4-9(14)10(16(20)21)5-8(7)13/h4-6H,2-3H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid?
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 302.23 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluoro-4-nitrobenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 104699068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).