3-[tert-butyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid

C13H18N2O4 — CID 60825134

IUPAC3-[tert-butyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)15(7-6-11(17)18)12(19)9-4-5-10(16)14-8-9/h4-5,8H,6-7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyVCDLKAWGQRKJRS-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.09
Rot. Bonds4

About 3-[tert-butyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid

3-[tert-butyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid (PubChem CID 60825134) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[tert-butyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
PubChem CID60825134
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-[tert-butyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)15(7-6-11(17)18)12(19)9-4-5-10(16)14-8-9/h4-5,8H,6-7H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyVCDLKAWGQRKJRS-UHFFFAOYSA-N
XLogP1.09
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid (CID 60825134) is 3-[tert-butyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of 3-[tert-butyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid?
The InChIKey is VCDLKAWGQRKJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)15(7-6-11(17)18)12(19)9-4-5-10(16)14-8-9/h4-5,8H,6-7H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3-[tert-butyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid?
3-[tert-butyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 60825134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).