3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid

C13H15BrFNO3 — CID 60832760

IUPAC3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C13H15BrFNO3/c1-8(2)16(6-5-12(17)18)13(19)10-7-9(15)3-4-11(10)14/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeyXNXFFQRPIXTKLA-UHFFFAOYSA-N
MW332.17 g/mol
LogP2.91
Rot. Bonds5

About 3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid

3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid (PubChem CID 60832760) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid
PubChem CID60832760
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Name3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cc(F)ccc1Br
InChIInChI=1S/C13H15BrFNO3/c1-8(2)16(6-5-12(17)18)13(19)10-7-9(15)3-4-11(10)14/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeyXNXFFQRPIXTKLA-UHFFFAOYSA-N
XLogP2.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-bromo-5-chlorobenzoyl)-propan-2-ylamino]propanoic acid
CID 103925591
2-bromo-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 61038774
3-[[2-fluoro-4-(4-fluorophenyl)benzoyl]-propan-2-ylamino]propanoic acid
CID 119206988
3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61196495
3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid
CID 120519957
3-[[2-(2,5-difluorophenyl)acetyl]-propan-2-ylamino]propanoic acid
CID 119207310
4-[(2-chloro-4-fluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60830756
2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-5-fluorobenzamide
CID 18160843
2-bromo-4-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
CID 61038650
3-[propan-2-yl-(2,4,6-trifluorobenzoyl)amino]propanoic acid
CID 65100947
2-bromo-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzamide
CID 82951741
methyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate
CID 60857728

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid (CID 60832760) is 3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1cc(F)ccc1Br.
What is the InChIKey of 3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid?
The InChIKey is XNXFFQRPIXTKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-8(2)16(6-5-12(17)18)13(19)10-7-9(15)3-4-11(10)14/h3-4,7-8H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid?
3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid has a molecular weight of 332.17 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60832760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).