2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid

C9H14N2O5S — CID 107835273

IUPAC2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
SMILESCn1ccc(S(=O)(=O)NCCC(O)C(=O)O)c1
InChIInChI=1S/C9H14N2O5S/c1-11-5-3-7(6-11)17(15,16)10-4-2-8(12)9(13)14/h3,5-6,8,10,12H,2,4H2,1H3,(H,13,14)
InChIKeyLXUFEKAQQNEBKL-UHFFFAOYSA-N
MW262.29 g/mol
LogP-0.86
Rot. Bonds6

About 2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid

2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid (PubChem CID 107835273) has the molecular formula C9H14N2O5S and a molecular weight of 262.29 g/mol. Its IUPAC name is 2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
PubChem CID107835273
Molecular FormulaC9H14N2O5S
Molecular Weight262.29 g/mol
Exact Mass262.06
IUPAC Name2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
SMILESCn1ccc(S(=O)(=O)NCCC(O)C(=O)O)c1
InChIInChI=1S/C9H14N2O5S/c1-11-5-3-7(6-11)17(15,16)10-4-2-8(12)9(13)14/h3,5-6,8,10,12H,2,4H2,1H3,(H,13,14)
InChIKeyLXUFEKAQQNEBKL-UHFFFAOYSA-N
XLogP-0.86
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid
CID 62675008
(2S)-4-[(4-acetylphenyl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934017
(2R)-4-hydroxy-2-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 107824095
2-hydroxy-4-[(3-methoxyphenyl)sulfonylamino]butanoic acid
CID 107835264
(2S)-2-hydroxy-4-[(3-methoxycarbonylphenyl)sulfonylamino]butanoic acid
CID 104933997
N-(3-hydroxy-2-methylpropyl)-1-methylpyrrole-3-sulfonamide
CID 65033956
2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid
CID 113308523
3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 66002746
2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43294298
(2S)-2-hydroxy-4-[(2,4,6-trimethylphenyl)sulfonylamino]butanoic acid
CID 104933998
1-methyl-N-(2-oxo-2-piperazin-1-ylethyl)pyrrole-3-sulfonamide
CID 60894937
2-hydroxy-4-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]butanoic acid
CID 107832704

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid (CID 107835273) is 2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid is Cn1ccc(S(=O)(=O)NCCC(O)C(=O)O)c1.
What is the InChIKey of 2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid?
The InChIKey is LXUFEKAQQNEBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5S/c1-11-5-3-7(6-11)17(15,16)10-4-2-8(12)9(13)14/h3,5-6,8,10,12H,2,4H2,1H3,(H,13,14).
What are the key properties of 2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid?
2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid has a molecular weight of 262.29 g/mol, XLogP of -0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 107835273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).