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

C11H12Br2N2O4 — CID 103416279

IUPAC2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid
SMILESCOc1cc(NC(=O)NC(C)C(=O)O)c(Br)cc1Br
InChIInChI=1S/C11H12Br2N2O4/c1-5(10(16)17)14-11(18)15-8-4-9(19-2)7(13)3-6(8)12/h3-5H,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyPFOYTBTYRZCISO-UHFFFAOYSA-N
MW396.04 g/mol
LogP2.81
Rot. Bonds4

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

2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid (PubChem CID 103416279) has the molecular formula C11H12Br2N2O4 and a molecular weight of 396.04 g/mol. Its IUPAC name is 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid
PubChem CID103416279
Molecular FormulaC11H12Br2N2O4
Molecular Weight396.04 g/mol
Exact Mass393.92
IUPAC Name2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid
SMILESCOc1cc(NC(=O)NC(C)C(=O)O)c(Br)cc1Br
InChIInChI=1S/C11H12Br2N2O4/c1-5(10(16)17)14-11(18)15-8-4-9(19-2)7(13)3-6(8)12/h3-5H,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyPFOYTBTYRZCISO-UHFFFAOYSA-N
XLogP2.81
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.04
LogP ≤ 52.81
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
(2S)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]propanoic acid
CID 104724709
1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 103416292
methyl (2R)-2-[(2-bromo-5-chloro-4-methoxyphenyl)carbamoylamino]propanoate
CID 58946757
3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid
CID 103412855
1-(2-bromo-4,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)urea
CID 60569611
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
CID 103416271
(2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid
CID 78967831
2-[(2,4-dibromo-5-methoxyphenyl)sulfamoyl]propanoic acid
CID 103410995
1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 103412409

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid (CID 103416279) is 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid is COc1cc(NC(=O)NC(C)C(=O)O)c(Br)cc1Br.
What is the InChIKey of 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid?
The InChIKey is PFOYTBTYRZCISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Br2N2O4/c1-5(10(16)17)14-11(18)15-8-4-9(19-2)7(13)3-6(8)12/h3-5H,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid?
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid has a molecular weight of 396.04 g/mol, XLogP of 2.81, 4 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]propanoic acid is sourced from PubChem (CID 103416279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).