4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid

C13H17FN2O4 — CID 66002794

IUPAC4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCc1ccc(NC(=O)NCC(C)(O)CC(=O)O)c(F)c1
InChIInChI=1S/C13H17FN2O4/c1-8-3-4-10(9(14)5-8)16-12(19)15-7-13(2,20)6-11(17)18/h3-5,20H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyOXDMRGNIPXXIJH-UHFFFAOYSA-N
MW284.29 g/mol
LogP1.48
Rot. Bonds5

About 4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid

4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66002794) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66002794
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCc1ccc(NC(=O)NCC(C)(O)CC(=O)O)c(F)c1
InChIInChI=1S/C13H17FN2O4/c1-8-3-4-10(9(14)5-8)16-12(19)15-7-13(2,20)6-11(17)18/h3-5,20H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyOXDMRGNIPXXIJH-UHFFFAOYSA-N
XLogP1.48
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002615
4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001200
1-(2,4-difluorophenyl)-3-(2,3-dihydroxy-2-methylpropyl)urea
CID 66168207
4-[(2,6-dibromo-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001604
3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 107642376
4-[(2-ethylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001204
4-[(2-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001350
3-(2-fluoro-4-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643855
1-(2,4-difluorophenyl)-3-(2-hydroxy-2,4-dimethylpentyl)urea
CID 66179176
4-[(2,3-dichlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002599
3-hydroxy-4-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 66001346
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid (CID 66002794) is 4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid is Cc1ccc(NC(=O)NCC(C)(O)CC(=O)O)c(F)c1.
What is the InChIKey of 4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is OXDMRGNIPXXIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-8-3-4-10(9(14)5-8)16-12(19)15-7-13(2,20)6-11(17)18/h3-5,20H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 284.29 g/mol, XLogP of 1.48, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66002794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).