3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid

C11H14N4O5 — CID 62097858

IUPAC3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1ncc([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C11H14N4O5/c1-2-14(4-3-9(16)17)11-8(10(12)18)5-7(6-13-11)15(19)20/h5-6H,2-4H2,1H3,(H2,12,18)(H,16,17)
InChIKeyNCQWSSZIFWKBMP-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.39
Rot. Bonds7

About 3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid

3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid (PubChem CID 62097858) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid
PubChem CID62097858
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1ncc([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C11H14N4O5/c1-2-14(4-3-9(16)17)11-8(10(12)18)5-7(6-13-11)15(19)20/h5-6H,2-4H2,1H3,(H2,12,18)(H,16,17)
InChIKeyNCQWSSZIFWKBMP-UHFFFAOYSA-N
XLogP0.39
TPSA139.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.39
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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Related Compounds

2-[(3-carbamoyl-5-nitro-2-pyridinyl)-propylamino]acetic acid
CID 62097695
2-[(3-carbamoyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
CID 63064308
3-[(5-bromo-3-nitro-2-pyridinyl)-ethylamino]propanoic acid
CID 61228645
3-[ethyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 61009888
2-[ethyl(2-methylprop-2-enyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114046662
2-[cyclopropylmethyl(ethyl)amino]-5-nitropyridine-3-carboxylic acid
CID 114046781
5-amino-2-(diethylamino)pyridine-3-carboxamide
CID 61359746
2-[cyclobutylmethyl(ethyl)amino]-N'-hydroxy-5-nitropyridine-3-carboximidamide
CID 107398959
2-[ethyl(2-hydroxyethyl)amino]-5-nitropyridine-3-carbonitrile
CID 60678518
2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 79799261
ethyl 2-[(3-bromo-5-nitro-2-pyridinyl)-ethylamino]acetate
CID 79523362
3-[butyl-(5-nitro-2-pyridinyl)amino]propanoic acid
CID 82309877

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid (CID 62097858) is 3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)c1ncc([N+](=O)[O-])cc1C(N)=O.
What is the InChIKey of 3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid?
The InChIKey is NCQWSSZIFWKBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-2-14(4-3-9(16)17)11-8(10(12)18)5-7(6-13-11)15(19)20/h5-6H,2-4H2,1H3,(H2,12,18)(H,16,17).
What are the key properties of 3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid?
3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid has a molecular weight of 282.26 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carbamoyl-5-nitro-2-pyridinyl)-ethylamino]propanoic acid is sourced from PubChem (CID 62097858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).