3-[(6-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]propanoic acid

C12H16N2O4 — CID 60830554

IUPAC3-[(6-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C12H16N2O4/c1-8(2)14(6-5-11(16)17)12(18)9-3-4-10(15)13-7-9/h3-4,7-8H,5-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyVKIDDHPWRJTWPR-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.70
Rot. Bonds5

About 3-[(6-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]propanoic acid

3-[(6-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 60830554) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[(6-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(6-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID60830554
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-[(6-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C12H16N2O4/c1-8(2)14(6-5-11(16)17)12(18)9-3-4-10(15)13-7-9/h3-4,7-8H,5-6H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyVKIDDHPWRJTWPR-UHFFFAOYSA-N
XLogP0.70
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(6-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]propanoic acid (CID 60830554) is 3-[(6-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(6-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(6-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of 3-[(6-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is VKIDDHPWRJTWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(2)14(6-5-11(16)17)12(18)9-3-4-10(15)13-7-9/h3-4,7-8H,5-6H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 3-[(6-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(6-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-oxo-1H-pyridine-3-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60830554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).