3-[[2-methyl-2-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid

C12H15N3O6 — CID 82031642

IUPAC3-[[2-methyl-2-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
SMILESCC(C)(C(=O)NCCC(=O)O)n1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C12H15N3O6/c1-12(2,11(19)13-6-5-10(17)18)14-7-8(15(20)21)3-4-9(14)16/h3-4,7H,5-6H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyHNGYQUZXNNBNLU-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.08
Rot. Bonds6

About 3-[[2-methyl-2-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid

3-[[2-methyl-2-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid (PubChem CID 82031642) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-[[2-methyl-2-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-methyl-2-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
PubChem CID82031642
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name3-[[2-methyl-2-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
SMILESCC(C)(C(=O)NCCC(=O)O)n1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C12H15N3O6/c1-12(2,11(19)13-6-5-10(17)18)14-7-8(15(20)21)3-4-9(14)16/h3-4,7H,5-6H2,1-2H3,(H,13,19)(H,17,18)
InChIKeyHNGYQUZXNNBNLU-UHFFFAOYSA-N
XLogP0.08
TPSA131.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-2-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-methyl-2-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid (CID 82031642) is 3-[[2-methyl-2-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-methyl-2-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-methyl-2-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid is CC(C)(C(=O)NCCC(=O)O)n1cc([N+](=O)[O-])ccc1=O.
What is the InChIKey of 3-[[2-methyl-2-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid?
The InChIKey is HNGYQUZXNNBNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-12(2,11(19)13-6-5-10(17)18)14-7-8(15(20)21)3-4-9(14)16/h3-4,7H,5-6H2,1-2H3,(H,13,19)(H,17,18).
What are the key properties of 3-[[2-methyl-2-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid?
3-[[2-methyl-2-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid has a molecular weight of 297.27 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-2-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 82031642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).