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

C12H15BrN2O3 — CID 114880109

IUPAC2-(3-bromo-2-carbamoylanilino)-3-methylbutanoic acid
SMILESCC(C)C(Nc1cccc(Br)c1C(N)=O)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-6(2)10(12(17)18)15-8-5-3-4-7(13)9(8)11(14)16/h3-6,10,15H,1-2H3,(H2,14,16)(H,17,18)
InChIKeyXOZTVVZNVSKTSF-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.07
Rot. Bonds5

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

2-(3-bromo-2-carbamoylanilino)-3-methylbutanoic acid (PubChem CID 114880109) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-(3-bromo-2-carbamoylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-bromo-2-carbamoylanilino)-3-methylbutanoic acid
PubChem CID114880109
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name2-(3-bromo-2-carbamoylanilino)-3-methylbutanoic acid
SMILESCC(C)C(Nc1cccc(Br)c1C(N)=O)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-6(2)10(12(17)18)15-8-5-3-4-7(13)9(8)11(14)16/h3-6,10,15H,1-2H3,(H2,14,16)(H,17,18)
InChIKeyXOZTVVZNVSKTSF-UHFFFAOYSA-N
XLogP2.07
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

2-[1-(2-aminophenyl)ethylamino]-6-bromobenzamide
CID 114887503
2-(3-bromo-2-carbamoylanilino)-2-cyclohexylacetic acid
CID 114880085
2-(2-iodoanilino)-3-methylbutanoic acid
CID 103236993
2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid
CID 107275406
2-bromo-6-(1-piperidin-3-ylethylamino)benzamide
CID 114884744
(2S)-2-(2-methoxyanilino)-3-methylbutanoic acid
CID 15383895
2-(4-bromo-5-fluoro-2-methylanilino)-3-methylbutanoic acid
CID 103267519
2-[(1-amino-2-methylpropan-2-yl)amino]-6-bromobenzamide
CID 114884778
2-bromo-6-[(4-hydroxy-3-methylbutan-2-yl)amino]benzoic acid
CID 114888447
3-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-ylamino)butanoic acid
CID 103232448
2-(2-bromo-4-cyanoanilino)-3-methylbutanoic acid
CID 82796923
2-bromo-6-(4,4,4-trifluorobutan-2-ylamino)benzoic acid
CID 114131875

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-carbamoylanilino)-3-methylbutanoic acid?
The IUPAC name of 2-(3-bromo-2-carbamoylanilino)-3-methylbutanoic acid (CID 114880109) is 2-(3-bromo-2-carbamoylanilino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-bromo-2-carbamoylanilino)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-bromo-2-carbamoylanilino)-3-methylbutanoic acid is CC(C)C(Nc1cccc(Br)c1C(N)=O)C(=O)O.
What is the InChIKey of 2-(3-bromo-2-carbamoylanilino)-3-methylbutanoic acid?
The InChIKey is XOZTVVZNVSKTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-6(2)10(12(17)18)15-8-5-3-4-7(13)9(8)11(14)16/h3-6,10,15H,1-2H3,(H2,14,16)(H,17,18).
What are the key properties of 2-(3-bromo-2-carbamoylanilino)-3-methylbutanoic acid?
2-(3-bromo-2-carbamoylanilino)-3-methylbutanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-carbamoylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 114880109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).