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

C14H19N3O6 — CID 82031494

IUPAC3-[methyl-[5-(5-nitro-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCCCn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C14H19N3O6/c1-15(9-7-14(20)21)12(18)4-2-3-8-16-10-11(17(22)23)5-6-13(16)19/h5-6,10H,2-4,7-9H2,1H3,(H,20,21)
InChIKeyOBCYHWNNSBCVSR-UHFFFAOYSA-N
MW325.32 g/mol
LogP0.86
Rot. Bonds9

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

3-[methyl-[5-(5-nitro-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (PubChem CID 82031494) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is 3-[methyl-[5-(5-nitro-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[5-(5-nitro-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
PubChem CID82031494
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name3-[methyl-[5-(5-nitro-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)CCCCn1cc([N+](=O)[O-])ccc1=O
InChIInChI=1S/C14H19N3O6/c1-15(9-7-14(20)21)12(18)4-2-3-8-16-10-11(17(22)23)5-6-13(16)19/h5-6,10H,2-4,7-9H2,1H3,(H,20,21)
InChIKeyOBCYHWNNSBCVSR-UHFFFAOYSA-N
XLogP0.86
TPSA122.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-(5-nitro-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[5-(5-nitro-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (CID 82031494) is 3-[methyl-[5-(5-nitro-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[5-(5-nitro-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[5-(5-nitro-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)CCCCn1cc([N+](=O)[O-])ccc1=O.
What is the InChIKey of 3-[methyl-[5-(5-nitro-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The InChIKey is OBCYHWNNSBCVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6/c1-15(9-7-14(20)21)12(18)4-2-3-8-16-10-11(17(22)23)5-6-13(16)19/h5-6,10H,2-4,7-9H2,1H3,(H,20,21).
What are the key properties of 3-[methyl-[5-(5-nitro-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
3-[methyl-[5-(5-nitro-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid has a molecular weight of 325.32 g/mol, XLogP of 0.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[5-(5-nitro-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 82031494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).