2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid

C15H21BrN2O3 — CID 107576346

IUPAC2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Nc1cc(C)c(Br)c(C)c1)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-5-15(6-2,13(19)20)18-14(21)17-11-7-9(3)12(16)10(4)8-11/h7-8H,5-6H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyZPEYJVGKTVQVEA-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.83
Rot. Bonds5

About 2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid

2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid (PubChem CID 107576346) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid
PubChem CID107576346
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Nc1cc(C)c(Br)c(C)c1)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-5-15(6-2,13(19)20)18-14(21)17-11-7-9(3)12(16)10(4)8-11/h7-8H,5-6H2,1-4H3,(H,19,20)(H2,17,18,21)
InChIKeyZPEYJVGKTVQVEA-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

2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid
CID 79803594
2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
4-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 107576260
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 107576363
2-[(3-chloro-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107368764
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576263
2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107601814
2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 139384639
2-[(3-cyano-5-fluorophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 139384620
2-[(2-chloro-5-methylphenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107627767
2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 79804133
2-ethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 79804393

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid (CID 107576346) is 2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)Nc1cc(C)c(Br)c(C)c1)C(=O)O.
What is the InChIKey of 2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid?
The InChIKey is ZPEYJVGKTVQVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-5-15(6-2,13(19)20)18-14(21)17-11-7-9(3)12(16)10(4)8-11/h7-8H,5-6H2,1-4H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid?
2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic 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 2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 107576346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).