3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid

C11H13Br2NO3 — CID 103412855

IUPAC3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid
SMILESCOc1cc(NCC(C)C(=O)O)c(Br)cc1Br
InChIInChI=1S/C11H13Br2NO3/c1-6(11(15)16)5-14-9-4-10(17-2)8(13)3-7(9)12/h3-4,6,14H,5H2,1-2H3,(H,15,16)
InChIKeyRIJJLJDPBKPZEX-UHFFFAOYSA-N
MW367.04 g/mol
LogP3.35
Rot. Bonds5

About 3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid

3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid (PubChem CID 103412855) has the molecular formula C11H13Br2NO3 and a molecular weight of 367.04 g/mol. Its IUPAC name is 3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid
PubChem CID103412855
Molecular FormulaC11H13Br2NO3
Molecular Weight367.04 g/mol
Exact Mass364.93
IUPAC Name3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid
SMILESCOc1cc(NCC(C)C(=O)O)c(Br)cc1Br
InChIInChI=1S/C11H13Br2NO3/c1-6(11(15)16)5-14-9-4-10(17-2)8(13)3-7(9)12/h3-4,6,14H,5H2,1-2H3,(H,15,16)
InChIKeyRIJJLJDPBKPZEX-UHFFFAOYSA-N
XLogP3.35
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.04
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-3-methoxyanilino)-2-methylpropanoic acid
CID 82867283
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 103416279
2-[(2,4-dibromo-5-methoxyphenyl)sulfamoyl]propanoic acid
CID 103410995
(2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid
CID 103416237
3-(5-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 117487959
methyl 2-(2,4-dibromo-5-methoxyanilino)butanoate
CID 103412141
2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid
CID 103416262
2-(2,4-dibromo-5-methoxyanilino)butanamide
CID 103413422
N-carbamoyl-2-(2,4-dibromo-5-methoxyanilino)acetamide
CID 103412671
2,4-dibromo-N-(2-bromoprop-2-enyl)-5-methoxyaniline
CID 103413053
N'-(2,4-dibromo-5-methoxyphenyl)propane-1,3-diamine
CID 103411364
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
CID 103416271

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid (CID 103412855) is 3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid is COc1cc(NCC(C)C(=O)O)c(Br)cc1Br.
What is the InChIKey of 3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid?
The InChIKey is RIJJLJDPBKPZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO3/c1-6(11(15)16)5-14-9-4-10(17-2)8(13)3-7(9)12/h3-4,6,14H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid?
3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid has a molecular weight of 367.04 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid is sourced from PubChem (CID 103412855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).