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

C13H16Br2N2O4 — CID 103416262

IUPAC2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1cc(OC)c(Br)cc1Br)C(=O)O
InChIInChI=1S/C13H16Br2N2O4/c1-3-7(12(18)19)6-16-13(20)17-10-5-11(21-2)9(15)4-8(10)14/h4-5,7H,3,6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyKSPDPGQYXBCDJN-UHFFFAOYSA-N
MW424.09 g/mol
LogP3.45
Rot. Bonds6

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

2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid (PubChem CID 103416262) 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]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid
PubChem CID103416262
Molecular FormulaC13H16Br2N2O4
Molecular Weight424.09 g/mol
Exact Mass421.95
IUPAC Name2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1cc(OC)c(Br)cc1Br)C(=O)O
InChIInChI=1S/C13H16Br2N2O4/c1-3-7(12(18)19)6-16-13(20)17-10-5-11(21-2)9(15)4-8(10)14/h4-5,7H,3,6H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyKSPDPGQYXBCDJN-UHFFFAOYSA-N
XLogP3.45
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.09
LogP ≤ 53.45
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
2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid
CID 65223594
2-[[(2-methoxy-5-methylphenyl)carbamoylamino]methyl]butanoic acid
CID 65219720
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 103416279
1-(2,4-dibromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 103412409
2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
CID 103416271
3-(2,4-dibromo-5-methoxyanilino)-2-methylpropanoic acid
CID 103412855
2-[[3-(3-bromo-4-methoxyphenyl)propanoylamino]methyl]butanoic acid
CID 65219208
1-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 103416292
1-(2-bromo-4,5-dimethoxyphenyl)-3-[2-(diethylamino)-4-methylpentyl]urea
CID 60569752
3-(2,4-dibromo-5-methoxyphenyl)-1,1-diethylurea
CID 103412392
2-amino-N-(2,4-dibromo-5-methoxyphenyl)acetamide
CID 103413499

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid (CID 103416262) is 2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid is CCC(CNC(=O)Nc1cc(OC)c(Br)cc1Br)C(=O)O.
What is the InChIKey of 2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid?
The InChIKey is KSPDPGQYXBCDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O4/c1-3-7(12(18)19)6-16-13(20)17-10-5-11(21-2)9(15)4-8(10)14/h4-5,7H,3,6H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid?
2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid has a molecular weight of 424.09 g/mol, XLogP of 3.45, 6 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]methyl]butanoic acid is sourced from PubChem (CID 103416262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).