3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-tert-butylamino]propanoic acid

C14H19BrN2O4 — CID 60825440

IUPAC3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C14H19BrN2O4/c1-14(2,3)17(7-6-13(20)21)12(19)9-16-8-10(15)4-5-11(16)18/h4-5,8H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyAGBLBAKKGAVNPP-UHFFFAOYSA-N
MW359.22 g/mol
LogP1.71
Rot. Bonds5

About 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-tert-butylamino]propanoic acid

3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-tert-butylamino]propanoic acid (PubChem CID 60825440) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-tert-butylamino]propanoic acid
PubChem CID60825440
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Cn1cc(Br)ccc1=O
InChIInChI=1S/C14H19BrN2O4/c1-14(2,3)17(7-6-13(20)21)12(19)9-16-8-10(15)4-5-11(16)18/h4-5,8H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyAGBLBAKKGAVNPP-UHFFFAOYSA-N
XLogP1.71
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-tert-butylamino]propanoic acid?
The IUPAC name of 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-tert-butylamino]propanoic acid (CID 60825440) is 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-tert-butylamino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)Cn1cc(Br)ccc1=O.
What is the InChIKey of 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-tert-butylamino]propanoic acid?
The InChIKey is AGBLBAKKGAVNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-14(2,3)17(7-6-13(20)21)12(19)9-16-8-10(15)4-5-11(16)18/h4-5,8H,6-7,9H2,1-3H3,(H,20,21).
What are the key properties of 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-tert-butylamino]propanoic acid?
3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-tert-butylamino]propanoic acid has a molecular weight of 359.22 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-bromo-2-oxo-1-pyridinyl)acetyl]-tert-butylamino]propanoic acid is sourced from PubChem (CID 60825440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).