3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid

C14H18BrClN2O3 — CID 103480805

IUPAC3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)Nc1cccc(Cl)c1Br)C(C)(C)C(=O)O
InChIInChI=1S/C14H18BrClN2O3/c1-13(2,11(19)20)14(3,4)18-12(21)17-9-7-5-6-8(16)10(9)15/h5-7H,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyMZWGOEHKRFJYPN-UHFFFAOYSA-N
MW377.67 g/mol
LogP4.11
Rot. Bonds4

About 3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid

3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid (PubChem CID 103480805) has the molecular formula C14H18BrClN2O3 and a molecular weight of 377.67 g/mol. Its IUPAC name is 3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
PubChem CID103480805
Molecular FormulaC14H18BrClN2O3
Molecular Weight377.67 g/mol
Exact Mass376.02
IUPAC Name3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)Nc1cccc(Cl)c1Br)C(C)(C)C(=O)O
InChIInChI=1S/C14H18BrClN2O3/c1-13(2,11(19)20)14(3,4)18-12(21)17-9-7-5-6-8(16)10(9)15/h5-7H,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyMZWGOEHKRFJYPN-UHFFFAOYSA-N
XLogP4.11
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.67
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-3-chlorophenyl)-3-methylurea
CID 103478758
2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103480819
3-[(2-chloro-4-iodophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 107605756
N-(2-bromo-3-chlorophenyl)-2-methylpropanamide
CID 103479781
N-(2-bromo-3-chlorophenyl)-2-methoxy-2-methylpropanamide
CID 103479902
3-(2-bromo-3-chloroanilino)-2,2-dimethylpropanoic acid
CID 103479091
1-(2-bromo-3-chlorophenyl)-3-(3-methylphenyl)urea
CID 103480099
(2R)-2-amino-N-(2-bromo-3-chlorophenyl)-3-methylbutanamide
CID 103479404
N-(2-bromo-3-chlorophenyl)-2-chloro-2-phenylacetamide
CID 103478725
N-[3-[(2-bromo-3-chlorophenyl)carbamoylamino]propyl]acetamide
CID 99834298
2-bromo-N-(2-bromo-3-chlorophenyl)acetamide
CID 103478721
1-(2-bromo-3-chlorophenyl)-3-(2,2-difluoroethyl)urea
CID 99834350

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid (CID 103480805) is 3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)Nc1cccc(Cl)c1Br)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
The InChIKey is MZWGOEHKRFJYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O3/c1-13(2,11(19)20)14(3,4)18-12(21)17-9-7-5-6-8(16)10(9)15/h5-7H,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid?
3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid has a molecular weight of 377.67 g/mol, XLogP of 4.11, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3-chlorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 103480805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).