4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid

C12H15BrN2O3 — CID 107275586

IUPAC4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
SMILESCC(CCNc1ccc(C(N)=O)c(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-7(12(17)18)4-5-15-8-2-3-9(11(14)16)10(13)6-8/h2-3,6-7,15H,4-5H2,1H3,(H2,14,16)(H,17,18)
InChIKeyBWCFFCXWLLAXGF-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.07
Rot. Bonds6

About 4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid

4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid (PubChem CID 107275586) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
PubChem CID107275586
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
SMILESCC(CCNc1ccc(C(N)=O)c(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-7(12(17)18)4-5-15-8-2-3-9(11(14)16)10(13)6-8/h2-3,6-7,15H,4-5H2,1H3,(H2,14,16)(H,17,18)
InChIKeyBWCFFCXWLLAXGF-UHFFFAOYSA-N
XLogP2.07
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-4-carbamoylanilino)propanoic acid
CID 107275324
4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid
CID 115220506
2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid
CID 107275406
3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
CID 107275650
4-(2-carbamoyl-5-chloroanilino)-2-methylbutanoic acid
CID 80539385
2-bromo-4-[2-(cyclopropylamino)ethylamino]benzamide
CID 107280649
4-(3-aminobutylamino)-2-methylbenzamide
CID 81279593
3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 107278080
2-bromo-4-[(3-hydroxy-4-methoxybutyl)amino]benzoic acid
CID 114163848
4-(3-bromo-4-carbamoylanilino)benzoic acid
CID 107275335
4-[(4-aminophenyl)methylamino]-2-bromobenzamide
CID 107280913
2-bromo-4-[2-(3-methylbutoxy)ethylamino]benzenecarbothioamide
CID 107277670

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid?
The IUPAC name of 4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid (CID 107275586) is 4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid.
What is the SMILES notation for 4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid?
The canonical SMILES for 4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid is CC(CCNc1ccc(C(N)=O)c(Br)c1)C(=O)O.
What is the InChIKey of 4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid?
The InChIKey is BWCFFCXWLLAXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-7(12(17)18)4-5-15-8-2-3-9(11(14)16)10(13)6-8/h2-3,6-7,15H,4-5H2,1H3,(H2,14,16)(H,17,18).
What are the key properties of 4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid?
4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid is sourced from PubChem (CID 107275586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).