3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C12H15FN2O5 — CID 66177412

IUPAC3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCOc1ccc(NC(=O)NCC(C)(O)C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O5/c1-12(19,10(16)17)6-14-11(18)15-7-3-4-9(20-2)8(13)5-7/h3-5,19H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyQFQIGAYSJIQVHY-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.79
Rot. Bonds5

About 3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66177412) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66177412
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCOc1ccc(NC(=O)NCC(C)(O)C(=O)O)cc1F
InChIInChI=1S/C12H15FN2O5/c1-12(19,10(16)17)6-14-11(18)15-7-3-4-9(20-2)8(13)5-7/h3-5,19H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyQFQIGAYSJIQVHY-UHFFFAOYSA-N
XLogP0.79
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 104780103
3-[(3-fluoro-4-methoxybenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172564
1-(3-fluoro-4-methoxyphenyl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111473785
3-[(3-cyano-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66178066
(2S)-3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838410
3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122089146
2-hydroxy-2-methyl-3-[(3-methyl-4-propan-2-yloxyphenyl)carbamoylamino]propanoic acid
CID 122085546
2-hydroxy-3-[(4-methoxycarbonyl-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 122079365
(2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838409
3-[(3-chloro-4-propoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077131
3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122089193
1-(3-fluoro-4-methoxyphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754626

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 66177412) is 3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is COc1ccc(NC(=O)NCC(C)(O)C(=O)O)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is QFQIGAYSJIQVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-12(19,10(16)17)6-14-11(18)15-7-3-4-9(20-2)8(13)5-7/h3-5,19H,6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 286.26 g/mol, XLogP of 0.79, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66177412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).