2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid

C13H17BrN2O3 — CID 79803571

IUPAC2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-3-13(4-2,11(17)18)16-12(19)15-10-7-5-9(14)6-8-10/h5-8H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyTZCJOJXDJVPMEV-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.21
Rot. Bonds5

About 2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid

2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid (PubChem CID 79803571) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
PubChem CID79803571
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-3-13(4-2,11(17)18)16-12(19)15-10-7-5-9(14)6-8-10/h5-8H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyTZCJOJXDJVPMEV-UHFFFAOYSA-N
XLogP3.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189
2-ethyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 139384639
2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107576346
2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 139384591
1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 71672109
2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107601814
2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430785
2-ethyl-2-[(4-fluoro-3-methylphenyl)carbamoylamino]butanoic acid
CID 79803594
2-[(4-bromophenyl)sulfonylamino]-2-ethylbutanoic acid
CID 79806712
2-ethyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoic acid
CID 139384617
2-[(4-chloro-3-cyanophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 139384614
1-(4-bromophenyl)-3-(1-hydroxy-2-methylpentan-2-yl)urea
CID 111754119

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid (CID 79803571) is 2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid?
The InChIKey is TZCJOJXDJVPMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-3-13(4-2,11(17)18)16-12(19)15-10-7-5-9(14)6-8-10/h5-8H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid?
2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 79803571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).