4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid

C15H21BrN2O3 — CID 107576260

IUPAC4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1cc(NC(=O)NC(C)(C)CCC(=O)O)cc(C)c1Br
InChIInChI=1S/C15H21BrN2O3/c1-9-7-11(8-10(2)13(9)16)17-14(21)18-15(3,4)6-5-12(19)20/h7-8H,5-6H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyGGWKAOFTALRXEM-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.83
Rot. Bonds5

About 4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid

4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 107576260) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
PubChem CID107576260
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
SMILESCc1cc(NC(=O)NC(C)(C)CCC(=O)O)cc(C)c1Br
InChIInChI=1S/C15H21BrN2O3/c1-9-7-11(8-10(2)13(9)16)17-14(21)18-15(3,4)6-5-12(19)20/h7-8H,5-6H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyGGWKAOFTALRXEM-UHFFFAOYSA-N
XLogP3.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62049442
4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82766558
2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107576346
4-[(2-ethylpyrimidin-5-yl)carbamoylamino]-4-methylpentanoic acid
CID 122087422
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
4-[(3-carbamoylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107809515
1-(3,5-dimethylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754283
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 107576363
4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043313
4-methyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylcarbamoylamino)pentanoic acid
CID 122094608
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576263

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid (CID 107576260) is 4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid is Cc1cc(NC(=O)NC(C)(C)CCC(=O)O)cc(C)c1Br.
What is the InChIKey of 4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is GGWKAOFTALRXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-9-7-11(8-10(2)13(9)16)17-14(21)18-15(3,4)6-5-12(19)20/h7-8H,5-6H2,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid?
4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 357.25 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 107576260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).