4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid

C12H14ClFN2O4 — CID 66001200

IUPAC4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)Nc1ccc(F)cc1Cl)CC(=O)O
InChIInChI=1S/C12H14ClFN2O4/c1-12(20,5-10(17)18)6-15-11(19)16-9-3-2-7(14)4-8(9)13/h2-4,20H,5-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJCPYUFLWRJUNIK-UHFFFAOYSA-N
MW304.70 g/mol
LogP1.83
Rot. Bonds5

About 4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid

4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66001200) has the molecular formula C12H14ClFN2O4 and a molecular weight of 304.70 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66001200
Molecular FormulaC12H14ClFN2O4
Molecular Weight304.70 g/mol
Exact Mass304.06
IUPAC Name4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)Nc1ccc(F)cc1Cl)CC(=O)O
InChIInChI=1S/C12H14ClFN2O4/c1-12(20,5-10(17)18)6-15-11(19)16-9-3-2-7(14)4-8(9)13/h2-4,20H,5-6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJCPYUFLWRJUNIK-UHFFFAOYSA-N
XLogP1.83
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 51.83
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-chlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001350
3-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64699656
4-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002794
4-[(2,3-dichlorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002599
1-(2,4-difluorophenyl)-3-(2,3-dihydroxy-2-methylpropyl)urea
CID 66168207
4-[(2,4-difluorophenyl)methylcarbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66002036
1-(2-chloro-4-fluorophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458897
3-hydroxy-3-methyl-4-[(2-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 107642376
4-[(2-ethylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66001204
1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea
CID 52543085
1-(2,4-difluorophenyl)-3-(2-hydroxy-2,4-dimethylpentyl)urea
CID 66179176

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid (CID 66001200) is 4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)Nc1ccc(F)cc1Cl)CC(=O)O.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is JCPYUFLWRJUNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O4/c1-12(20,5-10(17)18)6-15-11(19)16-9-3-2-7(14)4-8(9)13/h2-4,20H,5-6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid?
4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 304.70 g/mol, XLogP of 1.83, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66001200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).