3-hydroxy-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid

C8H12N2O5S — CID 43294291

IUPAC3-hydroxy-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid
SMILESCC(O)C(NS(=O)(=O)c1cc[nH]c1)C(=O)O
InChIInChI=1S/C8H12N2O5S/c1-5(11)7(8(12)13)10-16(14,15)6-2-3-9-4-6/h2-5,7,9-11H,1H3,(H,12,13)
InChIKeyASXILMXVYOFIPI-UHFFFAOYSA-N
MW248.26 g/mol
LogP-0.87
Rot. Bonds5

About 3-hydroxy-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid

3-hydroxy-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid (PubChem CID 43294291) has the molecular formula C8H12N2O5S and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-hydroxy-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid
PubChem CID43294291
Molecular FormulaC8H12N2O5S
Molecular Weight248.26 g/mol
Exact Mass248.05
IUPAC Name3-hydroxy-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid
SMILESCC(O)C(NS(=O)(=O)c1cc[nH]c1)C(=O)O
InChIInChI=1S/C8H12N2O5S/c1-5(11)7(8(12)13)10-16(14,15)6-2-3-9-4-6/h2-5,7,9-11H,1H3,(H,12,13)
InChIKeyASXILMXVYOFIPI-UHFFFAOYSA-N
XLogP-0.87
TPSA119.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-2-(1H-pyrrol-3-ylsulfonylamino)acetic acid
CID 62695399
3-hydroxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoic acid
CID 104709498
3-hydroxy-2-(1H-pyrazol-5-ylsulfonylamino)butanoic acid
CID 102690640
(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 28828771
(2S,3R)-2-[(2,5-dimethylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 14100896
(2R)-2-(2-chlorophenyl)-2-(1H-pyrrol-3-ylsulfonylamino)acetic acid
CID 107314959
2-[(5-ethylthiophen-2-yl)sulfonylamino]-3-hydroxybutanoic acid
CID 61072333
2-[(3-acetylphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 43080124
(2S,3R)-2-[(4-ethoxyphenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 104935293
3-phenyl-3-(1H-pyrrol-3-ylsulfonylamino)propanoic acid
CID 43294270
(2S,3R)-2-[(3-chloro-4-fluorophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 93302578
3-[[(1R,2S)-1-carboxy-2-hydroxypropyl]sulfamoyl]-4-chlorobenzoic acid
CID 7745996

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid (CID 43294291) is 3-hydroxy-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid is CC(O)C(NS(=O)(=O)c1cc[nH]c1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid?
The InChIKey is ASXILMXVYOFIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O5S/c1-5(11)7(8(12)13)10-16(14,15)6-2-3-9-4-6/h2-5,7,9-11H,1H3,(H,12,13).
What are the key properties of 3-hydroxy-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid?
3-hydroxy-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid has a molecular weight of 248.26 g/mol, XLogP of -0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1H-pyrrol-3-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 43294291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).