4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid

C13H17BrN2O3 — CID 60826579

IUPAC4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)c1cncc(Br)c1
InChIInChI=1S/C13H17BrN2O3/c1-9(2)16(5-3-4-12(17)18)13(19)10-6-11(14)8-15-7-10/h6-9H,3-5H2,1-2H3,(H,17,18)
InChIKeyFFOYZIAGPITBCI-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.56
Rot. Bonds6

About 4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid

4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid (PubChem CID 60826579) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid
PubChem CID60826579
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)c1cncc(Br)c1
InChIInChI=1S/C13H17BrN2O3/c1-9(2)16(5-3-4-12(17)18)13(19)10-6-11(14)8-15-7-10/h6-9H,3-5H2,1-2H3,(H,17,18)
InChIKeyFFOYZIAGPITBCI-UHFFFAOYSA-N
XLogP2.56
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[propan-2-yl(pyridine-3-carbonyl)amino]butanoic acid
CID 54926932
4-[(3,5-dimethylbenzoyl)-propan-2-ylamino]butanoic acid
CID 60830753
5-hydroxy-N-pentyl-N-propan-2-ylpyridine-3-carboxamide
CID 63859266
3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid
CID 60826040
4-[(4-hydroxybenzoyl)-propan-2-ylamino]butanoic acid
CID 54926331
4-[(4-methylbenzoyl)-propan-2-ylamino]butanoic acid
CID 54926186
4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60826122
4-[2H-benzotriazole-5-carbonyl(propan-2-yl)amino]butanoic acid
CID 60825852
4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoic acid
CID 115741272
4-[(2-oxo-1H-pyridine-4-carbonyl)-propan-2-ylamino]butanoic acid
CID 114039642
4-[3H-benzimidazole-5-carbonyl(propan-2-yl)amino]butanoic acid
CID 60827417
5-bromo-N,N-dihexylpyridine-3-carboxamide
CID 132587531

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid (CID 60826579) is 4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)c1cncc(Br)c1.
What is the InChIKey of 4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid?
The InChIKey is FFOYZIAGPITBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-9(2)16(5-3-4-12(17)18)13(19)10-6-11(14)8-15-7-10/h6-9H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid?
4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60826579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).