4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid

C13H17N3O5S — CID 82033774

IUPAC4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCCSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C13H17N3O5S/c17-11(14-7-1-4-13(18)19)3-2-8-22-12-6-5-10(9-15-12)16(20)21/h5-6,9H,1-4,7-8H2,(H,14,17)(H,18,19)
InChIKeyJMSZUYAPICOIER-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.84
Rot. Bonds10

About 4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid

4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid (PubChem CID 82033774) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid
PubChem CID82033774
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCCSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C13H17N3O5S/c17-11(14-7-1-4-13(18)19)3-2-8-22-12-6-5-10(9-15-12)16(20)21/h5-6,9H,1-4,7-8H2,(H,14,17)(H,18,19)
InChIKeyJMSZUYAPICOIER-UHFFFAOYSA-N
XLogP1.84
TPSA122.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid?
The IUPAC name of 4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid (CID 82033774) is 4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid.
What is the SMILES notation for 4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid?
The canonical SMILES for 4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid is O=C(O)CCCNC(=O)CCCSc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid?
The InChIKey is JMSZUYAPICOIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c17-11(14-7-1-4-13(18)19)3-2-8-22-12-6-5-10(9-15-12)16(20)21/h5-6,9H,1-4,7-8H2,(H,14,17)(H,18,19).
What are the key properties of 4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid?
4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid has a molecular weight of 327.36 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid is sourced from PubChem (CID 82033774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).