3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

C11H11Cl2FN2O4 — CID 107576403

IUPAC3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1cc(Cl)c(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H11Cl2FN2O4/c1-11(20,9(17)18)4-15-10(19)16-5-2-6(12)8(14)7(13)3-5/h2-3,20H,4H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyYWYILUDWIDEXGL-UHFFFAOYSA-N
MW325.12 g/mol
LogP2.09
Rot. Bonds4

About 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid

3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 107576403) has the molecular formula C11H11Cl2FN2O4 and a molecular weight of 325.12 g/mol. Its IUPAC name is 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID107576403
Molecular FormulaC11H11Cl2FN2O4
Molecular Weight325.12 g/mol
Exact Mass324.01
IUPAC Name3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)Nc1cc(Cl)c(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C11H11Cl2FN2O4/c1-11(20,9(17)18)4-15-10(19)16-5-2-6(12)8(14)7(13)3-5/h2-3,20H,4H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyYWYILUDWIDEXGL-UHFFFAOYSA-N
XLogP2.09
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576263
3-[(2-chlorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173014
3-[(5-fluoro-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 114254271
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 104780103
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
3-[[3-chloro-4-(2-methylpropylcarbamoyl)phenyl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122077148
2-hydroxy-2-methyl-3-[(4-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 66174047
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576482
3-(3,5-dichloro-4-fluoroanilino)-2,2-dimethylpropanoic acid
CID 107573955
3-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66177412
6-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 107576493

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid (CID 107576403) is 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)Nc1cc(Cl)c(F)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is YWYILUDWIDEXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2FN2O4/c1-11(20,9(17)18)4-15-10(19)16-5-2-6(12)8(14)7(13)3-5/h2-3,20H,4H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 325.12 g/mol, XLogP of 2.09, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dichloro-4-fluorophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 107576403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).