2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide

C9H15N3O4S — CID 90940309

IUPAC2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide
SMILESCSc1cc(O)n(CCNC(=O)CON)c1O
InChIInChI=1S/C9H15N3O4S/c1-17-6-4-8(14)12(9(6)15)3-2-11-7(13)5-16-10/h4,14-15H,2-3,5,10H2,1H3,(H,11,13)
InChIKeyAVEILKHZGYVQNC-UHFFFAOYSA-N
MW261.30 g/mol
LogP-0.37
Rot. Bonds6

About 2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide

2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide (PubChem CID 90940309) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is 2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide
PubChem CID90940309
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Name2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide
SMILESCSc1cc(O)n(CCNC(=O)CON)c1O
InChIInChI=1S/C9H15N3O4S/c1-17-6-4-8(14)12(9(6)15)3-2-11-7(13)5-16-10/h4,14-15H,2-3,5,10H2,1H3,(H,11,13)
InChIKeyAVEILKHZGYVQNC-UHFFFAOYSA-N
XLogP-0.37
TPSA109.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-(6-hydroxyhexyl)hexanamide
CID 90783319
3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol
CID 90793042
3-[4-[1-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-2-methylpropan-2-yl]oxy-2-methylbutan-2-yl]oxy-N-(2-sulfanylethyl)propanamide
CID 90797268
3-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylpropanamide
CID 90854204
6-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)-N-methylhexanamide
CID 90857702
2-(2,5-dihydroxy-3-sulfanylpyrrol-1-yl)-N-methylacetamide
CID 90909993
2-acetamido-3-[2,5-dihydroxy-1-[3-(2-hydroxyethylamino)-3-oxopropyl]pyrrol-3-yl]sulfanyl-N-(2-ethoxyethyl)propanamide
CID 90953222
6-(3-ethylsulfanyl-2,5-dihydroxypyrrol-1-yl)-N-pentylhexanamide
CID 91060410
3-[2,5-dihydroxy-3-[2-oxo-2-(phosphanylamino)ethyl]sulfanylpyrrol-1-yl]-N-[2-(2-methoxyethoxy)ethyl]propanamide
CID 91084358
N-butyl-3-[2,5-dihydroxy-3-(4-iminopentylsulfanyl)pyrrol-1-yl]propanamide
CID 91108276
2-[2,5-dihydroxy-1-[2-(2-methoxyethoxy)ethyl]pyrrol-3-yl]sulfanyl-N-phosphanylacetamide
CID 91130820
3-(2,5-dihydroxy-1-propylpyrrol-3-yl)sulfanyl-N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanamide
CID 91168069

Frequently Asked Questions

What is the IUPAC name of 2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide?
The IUPAC name of 2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide (CID 90940309) is 2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide.
What is the SMILES notation for 2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide?
The canonical SMILES for 2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide is CSc1cc(O)n(CCNC(=O)CON)c1O.
What is the InChIKey of 2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide?
The InChIKey is AVEILKHZGYVQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-17-6-4-8(14)12(9(6)15)3-2-11-7(13)5-16-10/h4,14-15H,2-3,5,10H2,1H3,(H,11,13).
What are the key properties of 2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide?
2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide has a molecular weight of 261.30 g/mol, XLogP of -0.37, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxy-N-[2-(2,5-dihydroxy-3-methylsulfanylpyrrol-1-yl)ethyl]acetamide is sourced from PubChem (CID 90940309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).