3-[[2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid

C9H11N3O7S — CID 54538497

IUPAC3-[[2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESO=C(Cn1c(O)ccc1O)NC1CN(S(=O)(=O)O)C1=O
InChIInChI=1S/C9H11N3O7S/c13-6(4-11-7(14)1-2-8(11)15)10-5-3-12(9(5)16)20(17,18)19/h1-2,5,14-15H,3-4H2,(H,10,13)(H,17,18,19)
InChIKeyZBLPXDYHARHWHI-UHFFFAOYSA-N
MW305.27 g/mol
LogP-1.97
Rot. Bonds4

About 3-[[2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid

3-[[2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 54538497) has the molecular formula C9H11N3O7S and a molecular weight of 305.27 g/mol. Its IUPAC name is 3-[[2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid
PubChem CID54538497
Molecular FormulaC9H11N3O7S
Molecular Weight305.27 g/mol
Exact Mass305.03
IUPAC Name3-[[2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESO=C(Cn1c(O)ccc1O)NC1CN(S(=O)(=O)O)C1=O
InChIInChI=1S/C9H11N3O7S/c13-6(4-11-7(14)1-2-8(11)15)10-5-3-12(9(5)16)20(17,18)19/h1-2,5,14-15H,3-4H2,(H,10,13)(H,17,18,19)
InChIKeyZBLPXDYHARHWHI-UHFFFAOYSA-N
XLogP-1.97
TPSA149.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-(2,5-Dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl] acetate
CID 53672248
N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]prop-2-enamide
CID 53737679
2-(2,5-Dihydroxypyrrol-1-yl)acetamide
CID 53860573
3-(2,5-Dihydroxypyrrol-1-yl)pyrrolidin-2-one
CID 54111603
N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-2-methylprop-2-enamide
CID 54146652
2-(2,5-dihydroxypyrrol-1-yl)-N-(2-oxoazetidin-3-yl)acetamide
CID 54252739
2-(2,5-Dihydroxypyrrol-1-yl)butanediamide
CID 54360136
2-(2,5-dihydroxypyrrol-1-yl)-N-(2-hydroxyazetidin-3-yl)acetamide
CID 57157782
3-(2,5-Dihydroxypyrrol-1-yl)azepan-2-one
CID 90822006
2-(2,5-dihydroxypyrrol-1-yl)-N'-(2-hydroxyethyl)butanediamide
CID 90962872
tert-butyl N-[1-[[2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]propan-2-yl]-N-methylcarbamate
CID 91012491
N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide
CID 91370869

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-[[2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid (CID 54538497) is 3-[[2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-[[2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-[[2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid is O=C(Cn1c(O)ccc1O)NC1CN(S(=O)(=O)O)C1=O.
What is the InChIKey of 3-[[2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The InChIKey is ZBLPXDYHARHWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O7S/c13-6(4-11-7(14)1-2-8(11)15)10-5-3-12(9(5)16)20(17,18)19/h1-2,5,14-15H,3-4H2,(H,10,13)(H,17,18,19).
What are the key properties of 3-[[2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid?
3-[[2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 305.27 g/mol, XLogP of -1.97, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,5-dihydroxypyrrol-1-yl)acetyl]amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 54538497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).