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

C12H15N3O6 — CID 82031281

IUPAC3-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C12H15N3O6/c1-13(6-5-12(18)19)10(16)4-7-14-8-9(15(20)21)2-3-11(14)17/h2-3,8H,4-7H2,1H3,(H,18,19)
InChIKeyDJKUAKCTUINZBF-UHFFFAOYSA-N
MW297.27 g/mol
LogP0.08
Rot. Bonds7

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

3-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid (PubChem CID 82031281) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is 3-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
PubChem CID82031281
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name3-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C12H15N3O6/c1-13(6-5-12(18)19)10(16)4-7-14-8-9(15(20)21)2-3-11(14)17/h2-3,8H,4-7H2,1H3,(H,18,19)
InChIKeyDJKUAKCTUINZBF-UHFFFAOYSA-N
XLogP0.08
TPSA122.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 50.08
H-Bond Donors ≤ 51
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-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid (CID 82031281) is 3-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)CCn1cc([N+](=O)[O-])ccc1=O.
What is the InChIKey of 3-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid?
The InChIKey is DJKUAKCTUINZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6/c1-13(6-5-12(18)19)10(16)4-7-14-8-9(15(20)21)2-3-11(14)17/h2-3,8H,4-7H2,1H3,(H,18,19).
What are the key properties of 3-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid?
3-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid has a molecular weight of 297.27 g/mol, XLogP of 0.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(5-nitro-2-oxo-1-pyridinyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 82031281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).