4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid

C11H11FN2O6 — CID 107831940

IUPAC4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11FN2O6/c12-7-3-6(4-8(5-7)14(19)20)10(16)13-2-1-9(15)11(17)18/h3-5,9,15H,1-2H2,(H,13,16)(H,17,18)
InChIKeyVCHCNVWDCNYGPF-UHFFFAOYSA-N
MW286.22 g/mol
LogP0.30
Rot. Bonds6

About 4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid

4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid (PubChem CID 107831940) has the molecular formula C11H11FN2O6 and a molecular weight of 286.22 g/mol. Its IUPAC name is 4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid
PubChem CID107831940
Molecular FormulaC11H11FN2O6
Molecular Weight286.22 g/mol
Exact Mass286.06
IUPAC Name4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H11FN2O6/c12-7-3-6(4-8(5-7)14(19)20)10(16)13-2-1-9(15)11(17)18/h3-5,9,15H,1-2H2,(H,13,16)(H,17,18)
InChIKeyVCHCNVWDCNYGPF-UHFFFAOYSA-N
XLogP0.30
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 107834585
3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 81448854
3-fluoro-N-(5-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 103862016
3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide
CID 81471141
3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide
CID 107318892
4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831774
4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832365
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid
CID 114006336
3-fluoro-5-nitro-N-(3-sulfamoylpropyl)benzamide
CID 78953205
(2R)-2-[(3-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 81454210
N-(4-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzamide
CID 113273671

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid (CID 107831940) is 4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid?
The InChIKey is VCHCNVWDCNYGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O6/c12-7-3-6(4-8(5-7)14(19)20)10(16)13-2-1-9(15)11(17)18/h3-5,9,15H,1-2H2,(H,13,16)(H,17,18).
What are the key properties of 4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid?
4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid has a molecular weight of 286.22 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107831940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).