2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid

C13H16Br2N2O4 — CID 103416271

IUPAC2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1cc(OC)c(Br)cc1Br)C(=O)O
InChIInChI=1S/C13H16Br2N2O4/c1-4-13(2,11(18)19)17-12(20)16-9-6-10(21-3)8(15)5-7(9)14/h5-6H,4H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyKGDOKQOVFMIJSZ-UHFFFAOYSA-N
MW424.09 g/mol
LogP3.60
Rot. Bonds5

About 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid

2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 103416271) has the molecular formula C13H16Br2N2O4 and a molecular weight of 424.09 g/mol. Its IUPAC name is 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
PubChem CID103416271
Molecular FormulaC13H16Br2N2O4
Molecular Weight424.09 g/mol
Exact Mass421.95
IUPAC Name2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1cc(OC)c(Br)cc1Br)C(=O)O
InChIInChI=1S/C13H16Br2N2O4/c1-4-13(2,11(18)19)17-12(20)16-9-6-10(21-3)8(15)5-7(9)14/h5-6H,4H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyKGDOKQOVFMIJSZ-UHFFFAOYSA-N
XLogP3.60
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.09
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid
CID 103416237
(2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethylbutanamide
CID 103413783
2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid
CID 103416262
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 103416279
2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 79799059
1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 103412409
3-(2,4-dibromo-5-methoxyphenyl)-1,1-diethylurea
CID 103412392
3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid
CID 103412855
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid
CID 107629350
2-amino-N-(2,4-dibromo-5-methoxyphenyl)acetamide
CID 103413499
2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189
2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576585

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid (CID 103416271) is 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)Nc1cc(OC)c(Br)cc1Br)C(=O)O.
What is the InChIKey of 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is KGDOKQOVFMIJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O4/c1-4-13(2,11(18)19)17-12(20)16-9-6-10(21-3)8(15)5-7(9)14/h5-6H,4H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid?
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid has a molecular weight of 424.09 g/mol, XLogP of 3.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 103416271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).