4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid

C14H19BrN2O3 — CID 107814305

IUPAC4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid
SMILESCCCC(C)(C)NC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H19BrN2O3/c1-4-7-14(2,3)17-13(20)16-11-8-9(12(18)19)5-6-10(11)15/h5-6,8H,4,7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyYGCYXWQJIIWECQ-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.85
Rot. Bonds5

About 4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid

4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid (PubChem CID 107814305) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid
PubChem CID107814305
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid
SMILESCCCC(C)(C)NC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C14H19BrN2O3/c1-4-7-14(2,3)17-13(20)16-11-8-9(12(18)19)5-6-10(11)15/h5-6,8H,4,7H2,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyYGCYXWQJIIWECQ-UHFFFAOYSA-N
XLogP3.85
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic 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

4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 107813902
4-bromo-3-(2-propylpentanoylamino)benzoic acid
CID 107812571
4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82766558
3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951
4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid
CID 107814287
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813574
3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid
CID 107813469
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid (CID 107814305) is 4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid is CCCC(C)(C)NC(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is YGCYXWQJIIWECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-4-7-14(2,3)17-13(20)16-11-8-9(12(18)19)5-6-10(11)15/h5-6,8H,4,7H2,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid?
4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 343.22 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 107814305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).