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

C13H14Cl2N2O4 — CID 65300019

IUPAC4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H14Cl2N2O4/c1-13(2,11(19)20)6-10(18)17-12(21)16-9-4-3-7(14)5-8(9)15/h3-5H,6H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyMFQIFQOQLKOCBZ-UHFFFAOYSA-N
MW333.17 g/mol
LogP3.14
Rot. Bonds4

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

4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65300019) has the molecular formula C13H14Cl2N2O4 and a molecular weight of 333.17 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65300019
Molecular FormulaC13H14Cl2N2O4
Molecular Weight333.17 g/mol
Exact Mass332.03
IUPAC Name4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H14Cl2N2O4/c1-13(2,11(19)20)6-10(18)17-12(21)16-9-4-3-7(14)5-8(9)15/h3-5H,6H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyMFQIFQOQLKOCBZ-UHFFFAOYSA-N
XLogP3.14
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 53.14
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
4-[(2-chloro-5-methylphenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 107636358
N-(2,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 884679
4-[(2,5-dibromophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300088
2-[(2,4-dichlorophenyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791312
N,N'-bis(2,4-dichlorophenyl)-2,2-dimethylpentanediamide
CID 6610958
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430752
4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300170
N-(2,4-dichlorophenyl)propanamide
CID 923083
5-(2,4-dichloroanilino)-3,3-dimethyl-5-oxopentanoate
CID 4744778
1-(2,4-dichlorophenyl)-3-hydroxyurea
CID 4295489
3-[(2-chloro-4-methylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428375

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (CID 65300019) is 4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)NC(=O)Nc1ccc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is MFQIFQOQLKOCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O4/c1-13(2,11(19)20)6-10(18)17-12(21)16-9-4-3-7(14)5-8(9)15/h3-5H,6H2,1-2H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 333.17 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenyl)carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65300019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).