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

C12H15BrN2O3 — CID 79798189

IUPAC2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-3-12(2,10(16)17)15-11(18)14-9-6-4-8(13)5-7-9/h4-7H,3H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyNDBNJSCCEYFJIJ-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.82
Rot. Bonds4

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

2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 79798189) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
PubChem CID79798189
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H15BrN2O3/c1-3-12(2,10(16)17)15-11(18)14-9-6-4-8(13)5-7-9/h4-7H,3H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyNDBNJSCCEYFJIJ-UHFFFAOYSA-N
XLogP2.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-ethylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798274
2-[(4-bromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 79803571
2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576585
2-(4-bromoanilino)-2-methylbutanoic acid
CID 60994678
2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 79799059
2-methyl-2-[(4-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 79791702
2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid
CID 79792256
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79801294
1-(4-bromophenyl)-3-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]urea
CID 71672109
2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430785
2-[2-(4-bromophenoxy)ethylcarbamoylamino]-2-methylbutanoic acid
CID 60710409
2-[(4-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 43619154

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid (CID 79798189) is 2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is NDBNJSCCEYFJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-3-12(2,10(16)17)15-11(18)14-9-6-4-8(13)5-7-9/h4-7H,3H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid?
2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.82, 4 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-methylbutanoic acid is sourced from PubChem (CID 79798189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).