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

C13H14Br2N2O4 — CID 65300088

IUPAC4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NC(=O)Nc1cc(Br)ccc1Br)C(=O)O
InChIInChI=1S/C13H14Br2N2O4/c1-13(2,11(19)20)6-10(18)17-12(21)16-9-5-7(14)3-4-8(9)15/h3-5H,6H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyZRBXYYISBSBFSP-UHFFFAOYSA-N
MW422.07 g/mol
LogP3.36
Rot. Bonds4

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

4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65300088) has the molecular formula C13H14Br2N2O4 and a molecular weight of 422.07 g/mol. Its IUPAC name is 4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65300088
Molecular FormulaC13H14Br2N2O4
Molecular Weight422.07 g/mol
Exact Mass419.93
IUPAC Name4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NC(=O)Nc1cc(Br)ccc1Br)C(=O)O
InChIInChI=1S/C13H14Br2N2O4/c1-13(2,11(19)20)6-10(18)17-12(21)16-9-5-7(14)3-4-8(9)15/h3-5H,6H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyZRBXYYISBSBFSP-UHFFFAOYSA-N
XLogP3.36
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.07
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-bromo-5-chlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 81279958
2-chloro-N-[(2,5-dibromophenyl)carbamoyl]acetamide
CID 61468365
4-(5-bromo-2-fluoroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 65302137
2-[2-[(2,5-dibromophenyl)carbamoylamino]-2-oxoethoxy]acetic acid
CID 61468309
3-[(2,5-dibromophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66176576
4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300019
4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65299830
4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 107636358
2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61468055
4-[2-[(4-bromophenyl)carbamoyl]hydrazinyl]-2,2-dimethyl-4-oxobutanoic acid
CID 118434535
4-(4-bromo-2,3-dichloroanilino)-2,2-dimethyl-4-oxobutanoic acid
CID 113428627
3-(tert-butylamino)-N-(2,5-dibromophenyl)propanamide
CID 60851334

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (CID 65300088) is 4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)NC(=O)Nc1cc(Br)ccc1Br)C(=O)O.
What is the InChIKey of 4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is ZRBXYYISBSBFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N2O4/c1-13(2,11(19)20)6-10(18)17-12(21)16-9-5-7(14)3-4-8(9)15/h3-5H,6H2,1-2H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 422.07 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65300088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).