2-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]pentanoic acid

C13H17N3O6 — CID 119191860

IUPAC2-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]pentanoic acid
SMILESCCCC(C)(NC(=O)Cn1cc([N+](=O)[O-])ccc1=O)C(=O)O
InChIInChI=1S/C13H17N3O6/c1-3-6-13(2,12(19)20)14-10(17)8-15-7-9(16(21)22)4-5-11(15)18/h4-5,7H,3,6,8H2,1-2H3,(H,14,17)(H,19,20)
InChIKeyBTCPWKAPDPQACP-UHFFFAOYSA-N
MW311.29 g/mol
LogP0.52
Rot. Bonds7

About 2-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]pentanoic acid

2-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]pentanoic acid (PubChem CID 119191860) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is 2-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]pentanoic acid
PubChem CID119191860
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name2-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]pentanoic acid
SMILESCCCC(C)(NC(=O)Cn1cc([N+](=O)[O-])ccc1=O)C(=O)O
InChIInChI=1S/C13H17N3O6/c1-3-6-13(2,12(19)20)14-10(17)8-15-7-9(16(21)22)4-5-11(15)18/h4-5,7H,3,6,8H2,1-2H3,(H,14,17)(H,19,20)
InChIKeyBTCPWKAPDPQACP-UHFFFAOYSA-N
XLogP0.52
TPSA131.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 50.52
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 2-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]pentanoic acid?
The IUPAC name of 2-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]pentanoic acid (CID 119191860) is 2-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 2-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]pentanoic acid?
The canonical SMILES for 2-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]pentanoic acid is CCCC(C)(NC(=O)Cn1cc([N+](=O)[O-])ccc1=O)C(=O)O.
What is the InChIKey of 2-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]pentanoic acid?
The InChIKey is BTCPWKAPDPQACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6/c1-3-6-13(2,12(19)20)14-10(17)8-15-7-9(16(21)22)4-5-11(15)18/h4-5,7H,3,6,8H2,1-2H3,(H,14,17)(H,19,20).
What are the key properties of 2-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]pentanoic acid?
2-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]pentanoic acid has a molecular weight of 311.29 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 119191860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).