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

C12H15BrN2O3 — CID 107275406

IUPAC2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid
SMILESCC(C)C(Nc1ccc(C(N)=O)c(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-6(2)10(12(17)18)15-7-3-4-8(11(14)16)9(13)5-7/h3-6,10,15H,1-2H3,(H2,14,16)(H,17,18)
InChIKeyGBJHNYRIXXCWLH-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.07
Rot. Bonds5

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

2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid (PubChem CID 107275406) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid
PubChem CID107275406
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid
SMILESCC(C)C(Nc1ccc(C(N)=O)c(Br)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-6(2)10(12(17)18)15-7-3-4-8(11(14)16)9(13)5-7/h3-6,10,15H,1-2H3,(H2,14,16)(H,17,18)
InChIKeyGBJHNYRIXXCWLH-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

3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
CID 107275650
2-(4-bromo-3-fluoroanilino)-3-methylbutanoic acid
CID 103252685
2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid
CID 107275436
4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
CID 107275586
2-amino-5-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]benzamide
CID 114176569
4-(3-bromo-4-carbamoylanilino)benzoic acid
CID 107275335
4-(3-bromo-4-carbamoylanilino)-2-chlorobenzoic acid
CID 107275398
2-(3-bromo-2-carbamoylanilino)-3-methylbutanoic acid
CID 114880109
3-(3-bromo-4-carbamoylanilino)propanoic acid
CID 107275324
2-amino-5-(3,3-dimethylbutan-2-ylamino)benzamide
CID 104829686
(2S)-2-anilino-3-methylbutanoic acid;hydrochloride
CID 70534488
2-bromo-4-(1-phenylethylamino)benzoic acid
CID 107281678

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid?
The IUPAC name of 2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid (CID 107275406) is 2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid?
The canonical SMILES for 2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid is CC(C)C(Nc1ccc(C(N)=O)c(Br)c1)C(=O)O.
What is the InChIKey of 2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid?
The InChIKey is GBJHNYRIXXCWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-6(2)10(12(17)18)15-7-3-4-8(11(14)16)9(13)5-7/h3-6,10,15H,1-2H3,(H2,14,16)(H,17,18).
What are the key properties of 2-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid?
2-(3-bromo-4-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-4-carbamoylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 107275406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).