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'}

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

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Related Compounds

6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid
CID 39186293
4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid
CID 39186323
2-[(5-nitro-2-pyridinyl)sulfanyl]ethanol
CID 43385380
3-methyl-2-[3-[(5-nitro-2-pyridinyl)sulfanyl]propanoylamino]butanoic acid
CID 82032766
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoic acid
CID 22382883
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol
CID 159992126
2-[(5-nitro-2-pyridinyl)sulfanyl]ethyl acetate
CID 143226129
N-(4-bromophenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 124595289
(E)-6-[(5-nitro-2-pyridinyl)sulfanyl]hex-4-en-2-one
CID 123465261
6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid
CID 2311184
N-(3,5-dichlorophenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 16654172

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).