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

C12H15BrN2O3 — CID 107275650

IUPAC3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
SMILESCC(Nc1ccc(C(N)=O)c(Br)c1)C(C)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-6(12(17)18)7(2)15-8-3-4-9(11(14)16)10(13)5-8/h3-7,15H,1-2H3,(H2,14,16)(H,17,18)
InChIKeyILTBCKUAFKCMHA-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.07
Rot. Bonds5

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

3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid (PubChem CID 107275650) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
PubChem CID107275650
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
SMILESCC(Nc1ccc(C(N)=O)c(Br)c1)C(C)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-6(12(17)18)7(2)15-8-3-4-9(11(14)16)10(13)5-8/h3-7,15H,1-2H3,(H2,14,16)(H,17,18)
InChIKeyILTBCKUAFKCMHA-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-(3-bromo-4-carbamoylanilino)-3-methylbutanoic acid
CID 107275406
2-(3-bromo-4-carbamoylanilino)-2-cyclopropylacetic acid
CID 107275436
4-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid
CID 107275586
4-(3-bromo-4-carbamoylanilino)benzoic acid
CID 107275335
4-(3-bromo-4-carbamoylanilino)-2-chlorobenzoic acid
CID 107275398
3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid
CID 79397954
3-(3-bromo-4-carbamoylanilino)propanoic acid
CID 107275324
3-(1,3-benzothiazol-6-ylamino)-2-methylbutanoic acid
CID 68784217
2-bromo-4-(1-phenylethylamino)benzoic acid
CID 107281678
3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid
CID 79391403
3-(3-chloro-4-methoxyanilino)-2-methylbutanoic acid
CID 79391077
methyl 3-(4-bromo-3-iodoanilino)-2-methylbutanoate
CID 114260399

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid?
The IUPAC name of 3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid (CID 107275650) is 3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid.
What is the SMILES notation for 3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid?
The canonical SMILES for 3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid is CC(Nc1ccc(C(N)=O)c(Br)c1)C(C)C(=O)O.
What is the InChIKey of 3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid?
The InChIKey is ILTBCKUAFKCMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-6(12(17)18)7(2)15-8-3-4-9(11(14)16)10(13)5-8/h3-7,15H,1-2H3,(H2,14,16)(H,17,18).
What are the key properties of 3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid?
3-(3-bromo-4-carbamoylanilino)-2-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 3-(3-bromo-4-carbamoylanilino)-2-methylbutanoic acid is sourced from PubChem (CID 107275650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).