4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid

C13H17BrN2O4 — CID 80541052

IUPAC4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCOc1ccc(NC(=O)NCCC(C)C(=O)O)cc1Br
InChIInChI=1S/C13H17BrN2O4/c1-8(12(17)18)5-6-15-13(19)16-9-3-4-11(20-2)10(14)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyQOIIKBATXPIANJ-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.69
Rot. Bonds6

About 4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid

4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 80541052) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
PubChem CID80541052
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCOc1ccc(NC(=O)NCCC(C)C(=O)O)cc1Br
InChIInChI=1S/C13H17BrN2O4/c1-8(12(17)18)5-6-15-13(19)16-9-3-4-11(20-2)10(14)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyQOIIKBATXPIANJ-UHFFFAOYSA-N
XLogP2.69
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid
CID 115220506
2-hydroxy-4-[(4-methoxy-3-methylphenyl)carbamoylamino]butanoic acid
CID 107839048
3-[(4-methoxy-3-methylphenyl)carbamoylamino]-2-methylpropanoic acid
CID 62669032
1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 47195717
(2S)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838409
4-[[3-(methoxymethyl)phenyl]carbamoylamino]-2-methylbutanoic acid
CID 80541759
4-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-methylbutanoic acid
CID 80537436
2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 107209358
2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 80540718
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
2-amino-3-(3-bromo-4-methoxyanilino)-3-oxopropanoic acid
CID 115179084
4-[(4-bromo-3-methoxyphenyl)carbamoylamino]butanoic acid
CID 82859610

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid (CID 80541052) is 4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid is COc1ccc(NC(=O)NCCC(C)C(=O)O)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is QOIIKBATXPIANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-8(12(17)18)5-6-15-13(19)16-9-3-4-11(20-2)10(14)7-9/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid?
4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 80541052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).