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

C11H11FN2O6 — CID 107832365

IUPAC4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O6/c12-6-1-2-7(8(5-6)14(19)20)10(16)13-4-3-9(15)11(17)18/h1-2,5,9,15H,3-4H2,(H,13,16)(H,17,18)
InChIKeyXJWPEWIVEGLWGS-UHFFFAOYSA-N
MW286.21 g/mol
LogP0.30
Rot. Bonds6

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

4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid (PubChem CID 107832365) has the molecular formula C11H11FN2O6 and a molecular weight of 286.21 g/mol. Its IUPAC name is 4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid
PubChem CID107832365
Molecular FormulaC11H11FN2O6
Molecular Weight286.21 g/mol
Exact Mass286.06
IUPAC Name4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O6/c12-6-1-2-7(8(5-6)14(19)20)10(16)13-4-3-9(15)11(17)18/h1-2,5,9,15H,3-4H2,(H,13,16)(H,17,18)
InChIKeyXJWPEWIVEGLWGS-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 ≤ 500286.21
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

4-[(2-amino-5-fluorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107836100
4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831774
4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831940
4-fluoro-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120832941
4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid
CID 103152653
N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide
CID 104858227
5-fluoro-N-(3-hydroxy-4-methoxybutyl)-2-nitrobenzamide
CID 103877037
(2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid
CID 107834695
4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840687
4-fluoro-2-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
CID 75426013
N-cyclopropyl-4-fluoro-2-nitrobenzamide
CID 112698911
(2S)-3-[(2,4-difluorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833479

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid (CID 107832365) is 4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid?
The InChIKey is XJWPEWIVEGLWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O6/c12-6-1-2-7(8(5-6)14(19)20)10(16)13-4-3-9(15)11(17)18/h1-2,5,9,15H,3-4H2,(H,13,16)(H,17,18).
What are the key properties of 4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid?
4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid has a molecular weight of 286.21 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-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107832365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).