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

C13H17BrN2O3 — CID 64700627

IUPAC3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1ccc(NC(=O)NC(C)(C)CC(=O)O)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c1-8-4-5-10(9(14)6-8)15-12(19)16-13(2,3)7-11(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyWJDXXIHTCPDDBZ-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.13
Rot. Bonds4

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

3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 64700627) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID64700627
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1ccc(NC(=O)NC(C)(C)CC(=O)O)c(Br)c1
InChIInChI=1S/C13H17BrN2O3/c1-8-4-5-10(9(14)6-8)15-12(19)16-13(2,3)7-11(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyWJDXXIHTCPDDBZ-UHFFFAOYSA-N
XLogP3.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81280354
4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82766558
3-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701850
3-[3-(2-bromo-4-methylphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058340
1-(2-bromo-4-methylphenyl)-3-(2,4-dimethylphenyl)urea
CID 108991303
2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid
CID 61182556
N-(2-bromo-4-methylphenyl)-N'-tert-butyloxamide
CID 108506932
1-(2-bromo-4-methylphenyl)-3-butylurea
CID 28787465
1-(2-bromo-4-methylphenyl)-3-(3,5-dimethylphenyl)urea
CID 108991373
3-[(2-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64699656
3-[[(2-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 81072206
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid (CID 64700627) is 3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid is Cc1ccc(NC(=O)NC(C)(C)CC(=O)O)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is WJDXXIHTCPDDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8-4-5-10(9(14)6-8)15-12(19)16-13(2,3)7-11(17)18/h4-6H,7H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 64700627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).