4-bromo-3-(2-propylpentanoylamino)benzoic acid

C15H20BrNO3 — CID 107812571

IUPAC4-bromo-3-(2-propylpentanoylamino)benzoic acid
SMILESCCCC(CCC)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C15H20BrNO3/c1-3-5-10(6-4-2)14(18)17-13-9-11(15(19)20)7-8-12(13)16/h7-10H,3-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRCEHTAPOWPZSBG-UHFFFAOYSA-N
MW342.23 g/mol
LogP4.30
Rot. Bonds7

About 4-bromo-3-(2-propylpentanoylamino)benzoic acid

4-bromo-3-(2-propylpentanoylamino)benzoic acid (PubChem CID 107812571) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 4-bromo-3-(2-propylpentanoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(2-propylpentanoylamino)benzoic acid
PubChem CID107812571
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name4-bromo-3-(2-propylpentanoylamino)benzoic acid
SMILESCCCC(CCC)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C15H20BrNO3/c1-3-5-10(6-4-2)14(18)17-13-9-11(15(19)20)7-8-12(13)16/h7-10H,3-6H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyRCEHTAPOWPZSBG-UHFFFAOYSA-N
XLogP4.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
N-(2-bromophenyl)-2-propylpentanamide
CID 115532233
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 107813902
3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid
CID 65225321
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid
CID 113342221
4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 107814305
4-bromo-3-[(2,4-diamino-4-oxobutanoyl)amino]benzoic acid
CID 107813544
4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
CID 107814148
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-propylpentanoylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(2-propylpentanoylamino)benzoic acid (CID 107812571) is 4-bromo-3-(2-propylpentanoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(2-propylpentanoylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(2-propylpentanoylamino)benzoic acid is CCCC(CCC)C(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(2-propylpentanoylamino)benzoic acid?
The InChIKey is RCEHTAPOWPZSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-3-5-10(6-4-2)14(18)17-13-9-11(15(19)20)7-8-12(13)16/h7-10H,3-6H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-bromo-3-(2-propylpentanoylamino)benzoic acid?
4-bromo-3-(2-propylpentanoylamino)benzoic acid has a molecular weight of 342.23 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-propylpentanoylamino)benzoic acid is sourced from PubChem (CID 107812571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).