3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C11H12FN3O6 — CID 66177625

IUPAC3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1cc([N+](=O)[O-])ccc1F)C(=O)O
InChIInChI=1S/C11H12FN3O6/c1-11(19,9(16)17)5-13-10(18)14-8-4-6(15(20)21)2-3-7(8)12/h2-4,19H,5H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyWORQWTZRBCTDMU-UHFFFAOYSA-N
MW301.23 g/mol
LogP0.69
Rot. Bonds5

About 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66177625) has the molecular formula C11H12FN3O6 and a molecular weight of 301.23 g/mol. Its IUPAC name is 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66177625
Molecular FormulaC11H12FN3O6
Molecular Weight301.23 g/mol
Exact Mass301.07
IUPAC Name3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1cc([N+](=O)[O-])ccc1F)C(=O)O
InChIInChI=1S/C11H12FN3O6/c1-11(19,9(16)17)5-13-10(18)14-8-4-6(15(20)21)2-3-7(8)12/h2-4,19H,5H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyWORQWTZRBCTDMU-UHFFFAOYSA-N
XLogP0.69
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 50.69
H-Bond Donors ≤ 54
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'}

Analyze 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-bromo-4-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107810900
(2S)-2-amino-N-(2-fluoro-5-nitrophenyl)-3,3-dimethylbutanamide
CID 61155225
1-(2-fluoro-4-nitrophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655173
3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid
CID 61197131
N,N'-bis(2-fluoro-5-nitrophenyl)pentanediamide
CID 3363812
3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66178066
(2S)-N-(2-fluoro-5-nitrophenyl)-2-methylbutanamide
CID 7270057
(2R)-2-[(2-fluoro-5-nitrophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 80757769
N-(2-fluoro-5-nitrophenyl)-2-hydroxy-2-(trifluoromethyl)butanamide
CID 11551338
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 104780103
2-amino-N-(2-fluoro-5-nitrophenyl)butanamide
CID 60779876

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 66177625) is 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)Nc1cc([N+](=O)[O-])ccc1F)C(=O)O.
What is the InChIKey of 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is WORQWTZRBCTDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O6/c1-11(19,9(16)17)5-13-10(18)14-8-4-6(15(20)21)2-3-7(8)12/h2-4,19H,5H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 301.23 g/mol, XLogP of 0.69, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-5-nitrophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66177625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).