2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid

C12H15BrN2O4 — CID 82858703

IUPAC2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCOc1cc(Br)cc(NC(=O)NC(C)(C)C(=O)O)c1
InChIInChI=1S/C12H15BrN2O4/c1-12(2,10(16)17)15-11(18)14-8-4-7(13)5-9(6-8)19-3/h4-6H,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyCRQUJEDJMXRYFO-UHFFFAOYSA-N
MW331.17 g/mol
LogP2.44
Rot. Bonds4

About 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid

2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid (PubChem CID 82858703) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid
PubChem CID82858703
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid
SMILESCOc1cc(Br)cc(NC(=O)NC(C)(C)C(=O)O)c1
InChIInChI=1S/C12H15BrN2O4/c1-12(2,10(16)17)15-11(18)14-8-4-7(13)5-9(6-8)19-3/h4-6H,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyCRQUJEDJMXRYFO-UHFFFAOYSA-N
XLogP2.44
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-bromo-5-methoxyanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82859803
2-[[3-bromo-5-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoic acid
CID 65489251
1-(3-bromo-5-methoxyphenyl)-3-(3,5-dichlorophenyl)urea
CID 175722040
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 82860111
1-(3-bromo-5-methoxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 115870397
2-[(6-bromonaphthalen-2-yl)carbamoylamino]-2-methylpropanoic acid
CID 81266952
2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]propanoic acid
CID 61266732
3-amino-N-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropanamide
CID 82867396
N-[(3-bromo-5-methoxyphenyl)carbamoyl]-2-chloroacetamide
CID 82860744
N-(3-bromo-5-methoxyphenyl)benzamide
CID 82860164
4-[(3-bromo-5-methoxyphenyl)carbamoylamino]pentanoic acid
CID 82860595
4-(3-bromo-5-methoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103499054

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid (CID 82858703) is 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid is COc1cc(Br)cc(NC(=O)NC(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid?
The InChIKey is CRQUJEDJMXRYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-12(2,10(16)17)15-11(18)14-8-4-7(13)5-9(6-8)19-3/h4-6H,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid?
2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid has a molecular weight of 331.17 g/mol, XLogP of 2.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methoxyphenyl)carbamoylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82858703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).