3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid

C13H17BrN2O3 — CID 60826040

IUPAC3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1cncc(Br)c1
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)16(5-4-11(17)18)12(19)9-6-10(14)8-15-7-9/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyVMLXHGVVXDRIAH-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.56
Rot. Bonds4

About 3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid

3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid (PubChem CID 60826040) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid
PubChem CID60826040
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1cncc(Br)c1
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)16(5-4-11(17)18)12(19)9-6-10(14)8-15-7-9/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyVMLXHGVVXDRIAH-UHFFFAOYSA-N
XLogP2.56
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid
CID 107937782
3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid
CID 66464230
4-[(5-bromopyridine-3-carbonyl)-propan-2-ylamino]butanoic acid
CID 60826579
3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid
CID 81470318
5-bromo-N-(2,2-dimethylpropyl)pyridine-3-carboxamide
CID 61381313
3-[tert-butyl(pyrazine-2-carbonyl)amino]propanoic acid
CID 54926288
bis(5-bromo-3-pyridinyl)methanone
CID 150630113
5-bromo-N,N-dihexylpyridine-3-carboxamide
CID 132587531
5-bromo-N-ethyl-N-(3-hydroxypropyl)pyridine-3-carboxamide
CID 115772011
5-bromo-N-[2-(ethylamino)-2-oxoethyl]-N-methylpyridine-3-carboxamide
CID 47339435
5-bromo-N-(2-hydroxy-2-methylbutyl)pyridine-3-carboxamide
CID 65111151
4-[(5-bromo-3-pyridinyl)sulfonylamino]-4-methylpentanoic acid
CID 62043738

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid?
The IUPAC name of 3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid (CID 60826040) is 3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)c1cncc(Br)c1.
What is the InChIKey of 3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid?
The InChIKey is VMLXHGVVXDRIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(2,3)16(5-4-11(17)18)12(19)9-6-10(14)8-15-7-9/h6-8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid?
3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid is sourced from PubChem (CID 60826040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).