3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid

C13H17BrN2O3 — CID 66464230

IUPAC3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1ccc(Br)nc1
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)16(7-6-11(17)18)12(19)9-4-5-10(14)15-8-9/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeySASMLIYMJPLCEN-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.56
Rot. Bonds4

About 3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid

3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid (PubChem CID 66464230) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid
PubChem CID66464230
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1ccc(Br)nc1
InChIInChI=1S/C13H17BrN2O3/c1-13(2,3)16(7-6-11(17)18)12(19)9-4-5-10(14)15-8-9/h4-5,8H,6-7H2,1-3H3,(H,17,18)
InChIKeySASMLIYMJPLCEN-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid
CID 81470318
3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid
CID 60826040
3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60825288
5-[(6-bromopyridine-3-carbonyl)amino]pentanoic acid
CID 66463056
3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid
CID 107937782
2-[(6-bromopyridine-3-carbonyl)amino]-2-methylpropanoic acid
CID 66463637
3-[tert-butyl(pyrazine-2-carbonyl)amino]propanoic acid
CID 54926288
6-bromo-N-(2,2-dimethylbutyl)pyridine-3-carboxamide
CID 103461110
6-bromo-N-ethyl-N-propylpyridine-3-carboxamide
CID 66463470
6-bromo-N-[2-(N-methylanilino)ethyl]pyridine-3-carboxamide
CID 66462506
[3-(6-bromo-3-pyridinyl)-3-oxopropyl]carbamic acid
CID 22489148
3-[tert-butyl-(2-hydroxybenzoyl)amino]propanoic acid
CID 54926194

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid?
The IUPAC name of 3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid (CID 66464230) is 3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)c1ccc(Br)nc1.
What is the InChIKey of 3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid?
The InChIKey is SASMLIYMJPLCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(2,3)16(7-6-11(17)18)12(19)9-4-5-10(14)15-8-9/h4-5,8H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid?
3-[(6-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-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid is sourced from PubChem (CID 66464230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).