3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol

C8H14N2O4S — CID 90793042

IUPAC3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol
SMILESCn1c(O)cc(SC[C@H](N)COO)c1O
InChIInChI=1S/C8H14N2O4S/c1-10-7(11)2-6(8(10)12)15-4-5(9)3-14-13/h2,5,11-13H,3-4,9H2,1H3/t5-/m1/s1
InChIKeyHXABEJXVPWNGQP-RXMQYKEDSA-N
MW234.28 g/mol
LogP0.35
Rot. Bonds5

About 3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol

3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol (PubChem CID 90793042) has the molecular formula C8H14N2O4S and a molecular weight of 234.28 g/mol. Its IUPAC name is 3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol
PubChem CID90793042
Molecular FormulaC8H14N2O4S
Molecular Weight234.28 g/mol
Exact Mass234.07
IUPAC Name3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol
SMILESCn1c(O)cc(SC[C@H](N)COO)c1O
InChIInChI=1S/C8H14N2O4S/c1-10-7(11)2-6(8(10)12)15-4-5(9)3-14-13/h2,5,11-13H,3-4,9H2,1H3/t5-/m1/s1
InChIKeyHXABEJXVPWNGQP-RXMQYKEDSA-N
XLogP0.35
TPSA100.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(Dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrole-2,5-diol
CID 53632382
2-Amino-3-(2,5-dihydroxy-1-octylpyrrol-3-yl)sulfanylpropanoic acid
CID 53664987
3-(2-Hydroxyethylsulfinyl)-1-icosylpyrrole-2,5-diol
CID 53838709
3-(2-Aminoethylsulfanyl)-1-nonylpyrrole-2,5-diol
CID 53907803
1-Dodecyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol
CID 54053888
3-butylsulfanyl-1H-pyrrole-2,5-diol
CID 54190557
1-Methyl-3-methylsulfanylpyrrole-2,5-diol
CID 54456708
1-Decyl-3-(2-hydroxyethylsulfinyl)pyrrole-2,5-diol
CID 54537670
3-Methylsulfanyl-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrole-2,5-diol
CID 57146873
1-(Ethoxymethyl)-3-methylsulfanylpyrrole-2,5-diol
CID 90765707
1-Ethyl-3-methylsulfanylpyrrole-2,5-diol
CID 90790725
3-Methylsulfanyl-1-prop-2-ynylpyrrole-2,5-diol
CID 90801685

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol?
The IUPAC name of 3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol (CID 90793042) is 3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol.
What is the SMILES notation for 3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol?
The canonical SMILES for 3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol is Cn1c(O)cc(SC[C@H](N)COO)c1O.
What is the InChIKey of 3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol?
The InChIKey is HXABEJXVPWNGQP-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H14N2O4S/c1-10-7(11)2-6(8(10)12)15-4-5(9)3-14-13/h2,5,11-13H,3-4,9H2,1H3/t5-/m1/s1.
What are the key properties of 3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol?
3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol has a molecular weight of 234.28 g/mol, XLogP of 0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-3-hydroperoxypropyl]sulfanyl-1-methylpyrrole-2,5-diol is sourced from PubChem (CID 90793042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).