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

C11H14N4O5 — CID 65226388

IUPAC2-[[(3-carbamoyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
SMILESCCC(CNc1ncc([N+](=O)[O-])cc1C(N)=O)C(=O)O
InChIInChI=1S/C11H14N4O5/c1-2-6(11(17)18)4-13-10-8(9(12)16)3-7(5-14-10)15(19)20/h3,5-6H,2,4H2,1H3,(H2,12,16)(H,13,14)(H,17,18)
InChIKeyBCYGSHBDWZPWRI-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.61
Rot. Bonds7

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

2-[[(3-carbamoyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid (PubChem CID 65226388) 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]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(3-carbamoyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
PubChem CID65226388
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name2-[[(3-carbamoyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
SMILESCCC(CNc1ncc([N+](=O)[O-])cc1C(N)=O)C(=O)O
InChIInChI=1S/C11H14N4O5/c1-2-6(11(17)18)4-13-10-8(9(12)16)3-7(5-14-10)15(19)20/h3,5-6H,2,4H2,1H3,(H2,12,16)(H,13,14)(H,17,18)
InChIKeyBCYGSHBDWZPWRI-UHFFFAOYSA-N
XLogP0.61
TPSA148.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.61
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-[[(3-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 65226438
2-[[2-methyl-3-(methylamino)propyl]amino]-5-nitropyridine-3-carboxamide
CID 115303189
5-nitro-2-[2-(propan-2-ylamino)ethylamino]pyridine-3-carboxamide
CID 55100789
2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 79799261
2-[2-(4-methylpiperazin-1-yl)propylamino]-5-nitropyridine-3-carboxamide
CID 133287204
2-(ethylamino)-5-nitropyridine-3-carboxylic acid
CID 82470807
2-(1-aminohexan-2-ylamino)-5-nitropyridine-3-carboxamide
CID 80700351
2-[(1-amino-2,4-dimethylpentan-2-yl)amino]-5-nitropyridine-3-carboxamide
CID 115310264
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-(1-hydroxypentan-3-ylamino)-5-nitropyridine-3-carboxylic acid
CID 114046856
5-nitro-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]pyridine-3-carboxamide
CID 94178450

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-carbamoyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(3-carbamoyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid (CID 65226388) is 2-[[(3-carbamoyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(3-carbamoyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(3-carbamoyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid is CCC(CNc1ncc([N+](=O)[O-])cc1C(N)=O)C(=O)O.
What is the InChIKey of 2-[[(3-carbamoyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid?
The InChIKey is BCYGSHBDWZPWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-2-6(11(17)18)4-13-10-8(9(12)16)3-7(5-14-10)15(19)20/h3,5-6H,2,4H2,1H3,(H2,12,16)(H,13,14)(H,17,18).
What are the key properties of 2-[[(3-carbamoyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid?
2-[[(3-carbamoyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid has a molecular weight of 282.26 g/mol, XLogP of 0.61, 7 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]methyl]butanoic acid is sourced from PubChem (CID 65226388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).