3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C12H13ClF2N2O5 — CID 122089193

IUPAC3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1ccc(Cl)c(OC(F)F)c1)C(=O)O
InChIInChI=1S/C12H13ClF2N2O5/c1-12(21,9(18)19)5-16-11(20)17-6-2-3-7(13)8(4-6)22-10(14)15/h2-4,10,21H,5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyGRSIKUFDJYRBIC-UHFFFAOYSA-N
MW338.69 g/mol
LogP1.90
Rot. Bonds6

About 3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122089193) has the molecular formula C12H13ClF2N2O5 and a molecular weight of 338.69 g/mol. Its IUPAC name is 3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122089193
Molecular FormulaC12H13ClF2N2O5
Molecular Weight338.69 g/mol
Exact Mass338.05
IUPAC Name3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1ccc(Cl)c(OC(F)F)c1)C(=O)O
InChIInChI=1S/C12H13ClF2N2O5/c1-12(21,9(18)19)5-16-11(20)17-6-2-3-7(13)8(4-6)22-10(14)15/h2-4,10,21H,5H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyGRSIKUFDJYRBIC-UHFFFAOYSA-N
XLogP1.90
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.69
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-chloro-4-propoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077131
2-hydroxy-2-methyl-3-[(3-methyl-4-propan-2-yloxyphenyl)carbamoylamino]propanoic acid
CID 122085546
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576403
3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177412
3-[[5-cyano-2-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122079232
2-hydroxy-2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 66174047
3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077148
1-[4-chloro-3-(difluoromethoxy)phenyl]-3-[(2-methylpyrimidin-4-yl)methyl]urea
CID 75451509
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 104780103
N-[4-chloro-3-(difluoromethoxy)phenyl]-2-(dimethylamino)acetamide
CID 86805225
1-[4-chloro-3-(difluoromethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 75451511
3-[(3,5-dimethoxy-4-propan-2-ylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122089146

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 122089193) is 3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)Nc1ccc(Cl)c(OC(F)F)c1)C(=O)O.
What is the InChIKey of 3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is GRSIKUFDJYRBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O5/c1-12(21,9(18)19)5-16-11(20)17-6-2-3-7(13)8(4-6)22-10(14)15/h2-4,10,21H,5H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 338.69 g/mol, XLogP of 1.90, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-(difluoromethoxy)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122089193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).