4-[[6-(3-carboxypropylamino)-5-nitro-2-pyridinyl]amino]butanoic acid

C13H18N4O6 — CID 3816448

IUPAC4-[[6-(3-carboxypropylamino)-5-nitro-2-pyridinyl]amino]butanoic acid
SMILESO=C(O)CCCNc1ccc([N+](=O)[O-])c(NCCCC(=O)O)n1
InChIInChI=1S/C13H18N4O6/c18-11(19)3-1-7-14-10-6-5-9(17(22)23)13(16-10)15-8-2-4-12(20)21/h5-6H,1-4,7-8H2,(H,18,19)(H,20,21)(H2,14,15,16)
InChIKeyPNTFSYPTVODFOR-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.54
Rot. Bonds11

About 4-[[6-(3-carboxypropylamino)-5-nitro-2-pyridinyl]amino]butanoic acid

4-[[6-(3-carboxypropylamino)-5-nitro-2-pyridinyl]amino]butanoic acid (PubChem CID 3816448) has the molecular formula C13H18N4O6 and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-[[6-(3-carboxypropylamino)-5-nitro-2-pyridinyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[6-(3-carboxypropylamino)-5-nitro-2-pyridinyl]amino]butanoic acid
PubChem CID3816448
Molecular FormulaC13H18N4O6
Molecular Weight326.31 g/mol
Exact Mass326.12
IUPAC Name4-[[6-(3-carboxypropylamino)-5-nitro-2-pyridinyl]amino]butanoic acid
SMILESO=C(O)CCCNc1ccc([N+](=O)[O-])c(NCCCC(=O)O)n1
InChIInChI=1S/C13H18N4O6/c18-11(19)3-1-7-14-10-6-5-9(17(22)23)13(16-10)15-8-2-4-12(20)21/h5-6H,1-4,7-8H2,(H,18,19)(H,20,21)(H2,14,15,16)
InChIKeyPNTFSYPTVODFOR-UHFFFAOYSA-N
XLogP1.54
TPSA154.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[[6-(3-carboxypropylamino)-5-nitro-2-pyridinyl]amino]butanoic acid?
The IUPAC name of 4-[[6-(3-carboxypropylamino)-5-nitro-2-pyridinyl]amino]butanoic acid (CID 3816448) is 4-[[6-(3-carboxypropylamino)-5-nitro-2-pyridinyl]amino]butanoic acid.
What is the SMILES notation for 4-[[6-(3-carboxypropylamino)-5-nitro-2-pyridinyl]amino]butanoic acid?
The canonical SMILES for 4-[[6-(3-carboxypropylamino)-5-nitro-2-pyridinyl]amino]butanoic acid is O=C(O)CCCNc1ccc([N+](=O)[O-])c(NCCCC(=O)O)n1.
What is the InChIKey of 4-[[6-(3-carboxypropylamino)-5-nitro-2-pyridinyl]amino]butanoic acid?
The InChIKey is PNTFSYPTVODFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O6/c18-11(19)3-1-7-14-10-6-5-9(17(22)23)13(16-10)15-8-2-4-12(20)21/h5-6H,1-4,7-8H2,(H,18,19)(H,20,21)(H2,14,15,16).
What are the key properties of 4-[[6-(3-carboxypropylamino)-5-nitro-2-pyridinyl]amino]butanoic acid?
4-[[6-(3-carboxypropylamino)-5-nitro-2-pyridinyl]amino]butanoic acid has a molecular weight of 326.31 g/mol, XLogP of 1.54, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(3-carboxypropylamino)-5-nitro-2-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 3816448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).