2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid

C11H14N4O5 — CID 79799261

IUPAC2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(Nc1ncc([N+](=O)[O-])cc1C(N)=O)C(=O)O
InChIInChI=1S/C11H14N4O5/c1-3-11(2,10(17)18)14-9-7(8(12)16)4-6(5-13-9)15(19)20/h4-5H,3H2,1-2H3,(H2,12,16)(H,13,14)(H,17,18)
InChIKeyYSMRZMUXSBWXJM-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.75
Rot. Bonds6

About 2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid

2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid (PubChem CID 79799261) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
PubChem CID79799261
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(Nc1ncc([N+](=O)[O-])cc1C(N)=O)C(=O)O
InChIInChI=1S/C11H14N4O5/c1-3-11(2,10(17)18)14-9-7(8(12)16)4-6(5-13-9)15(19)20/h4-5H,3H2,1-2H3,(H2,12,16)(H,13,14)(H,17,18)
InChIKeyYSMRZMUXSBWXJM-UHFFFAOYSA-N
XLogP0.75
TPSA148.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.75
H-Bond Donors ≤ 53
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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Related Compounds

2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid
CID 79792901
2-[(1-amino-2,4-dimethylpentan-2-yl)amino]-5-nitropyridine-3-carboxamide
CID 115310264
2-[[(3-carbamoyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 65226388
5-nitro-2-[2-(propan-2-ylamino)ethylamino]pyridine-3-carboxamide
CID 55100789
2-(ethylamino)-5-nitropyridine-3-carboxylic acid
CID 82470807
2-[[2-methyl-3-(methylamino)propyl]amino]-5-nitropyridine-3-carboxamide
CID 115303189
5-nitro-2-[(2-propylcyclopropyl)amino]pyridine-3-carboxamide
CID 133327481
2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide
CID 80700351
2-[(3-fluoro-4-methylphenyl)methylamino]-5-nitropyridine-3-carboxamide
CID 78862249
2-[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]-5-nitropyridine-3-carboxamide
CID 133491788
2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid
CID 61264170
2-[2-(4-methylpiperazin-1-yl)propylamino]-5-nitropyridine-3-carboxamide
CID 133287204

Frequently Asked Questions

What is the IUPAC name of 2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid (CID 79799261) is 2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid is CCC(C)(Nc1ncc([N+](=O)[O-])cc1C(N)=O)C(=O)O.
What is the InChIKey of 2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid?
The InChIKey is YSMRZMUXSBWXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-3-11(2,10(17)18)14-9-7(8(12)16)4-6(5-13-9)15(19)20/h4-5H,3H2,1-2H3,(H2,12,16)(H,13,14)(H,17,18).
What are the key properties of 2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid?
2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid has a molecular weight of 282.26 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 79799261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).