4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid

C13H14BrClN2O4 — CID 81279958

IUPAC4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NC(=O)Nc1cc(Cl)ccc1Br)C(=O)O
InChIInChI=1S/C13H14BrClN2O4/c1-13(2,11(19)20)6-10(18)17-12(21)16-9-5-7(15)3-4-8(9)14/h3-5H,6H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyWGWUSKDUBVMDEB-UHFFFAOYSA-N
MW377.62 g/mol
LogP3.25
Rot. Bonds4

About 4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid

4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 81279958) has the molecular formula C13H14BrClN2O4 and a molecular weight of 377.62 g/mol. Its IUPAC name is 4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID81279958
Molecular FormulaC13H14BrClN2O4
Molecular Weight377.62 g/mol
Exact Mass375.98
IUPAC Name4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NC(=O)Nc1cc(Cl)ccc1Br)C(=O)O
InChIInChI=1S/C13H14BrClN2O4/c1-13(2,11(19)20)6-10(18)17-12(21)16-9-5-7(15)3-4-8(9)14/h3-5H,6H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyWGWUSKDUBVMDEB-UHFFFAOYSA-N
XLogP3.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.62
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300088
4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300019
4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 107636358
N-(2-bromo-5-chlorophenyl)-3-methoxy-3-methylbutanamide
CID 103020720
4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 113428627
N-(2-bromo-5-chlorophenyl)-3-chloropropanamide
CID 81263666
N-(2-bromo-5-chlorophenyl)-2-methylbutanamide
CID 81271698
(2S)-3-[(2-bromo-5-chlorophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840607
4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302137
1-benzyl-3-(2-bromo-5-chlorophenyl)urea
CID 103786178
N-(2-bromo-5-chlorophenyl)-2-chloropropanamide
CID 81264583
2-(2-bromo-5-chloroanilino)-N-tert-butylacetamide
CID 81281028

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (CID 81279958) is 4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)NC(=O)Nc1cc(Cl)ccc1Br)C(=O)O.
What is the InChIKey of 4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is WGWUSKDUBVMDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O4/c1-13(2,11(19)20)6-10(18)17-12(21)16-9-5-7(15)3-4-8(9)14/h3-5H,6H2,1-2H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 377.62 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 81279958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).