6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid

C13H17N3O5S — CID 39186293

IUPAC6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C13H17N3O5S/c17-11(14-7-3-1-2-4-13(18)19)9-22-12-6-5-10(8-15-12)16(20)21/h5-6,8H,1-4,7,9H2,(H,14,17)(H,18,19)
InChIKeyFOFGYMCVKBMUEY-UHFFFAOYSA-N
MW327.36 g/mol
LogP1.84
Rot. Bonds10

About 6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid

6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid (PubChem CID 39186293) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is 6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid
PubChem CID39186293
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)CSc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C13H17N3O5S/c17-11(14-7-3-1-2-4-13(18)19)9-22-12-6-5-10(8-15-12)16(20)21/h5-6,8H,1-4,7,9H2,(H,14,17)(H,18,19)
InChIKeyFOFGYMCVKBMUEY-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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Related Compounds

4-[4-[(5-nitro-2-pyridinyl)sulfanyl]butanoylamino]butanoic acid
CID 82033774
4-[[2-[(5-nitro-2-pyridinyl)amino]acetyl]amino]butanoic acid
CID 39186323
6-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]hexanoic acid
CID 2311184
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079
N-(4-bromophenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 124595289
6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid
CID 43352943
N-(3,5-dichlorophenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 16654172
N-(2-methylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 124594955
5-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pentanoic acid
CID 62033038
2-(4-nitrophenyl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 26518310
6-(4-nitroanilino)hexanoic acid
CID 15992782
N-(2-benzoylphenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 2949758

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid (CID 39186293) is 6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)CSc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid?
The InChIKey is FOFGYMCVKBMUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c17-11(14-7-3-1-2-4-13(18)19)9-22-12-6-5-10(8-15-12)16(20)21/h5-6,8H,1-4,7,9H2,(H,14,17)(H,18,19).
What are the key properties of 6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid?
6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic 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 6-[[2-[(5-nitro-2-pyridinyl)sulfanyl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 39186293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).