2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid

C12H20N2O4S — CID 113308523

IUPAC2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid
SMILESCCC(CC)(CNS(=O)(=O)c1ccn(C)c1)C(=O)O
InChIInChI=1S/C12H20N2O4S/c1-4-12(5-2,11(15)16)9-13-19(17,18)10-6-7-14(3)8-10/h6-8,13H,4-5,9H2,1-3H3,(H,15,16)
InChIKeySGDQCVLEYWAEGF-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.19
Rot. Bonds7

About 2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid

2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid (PubChem CID 113308523) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid
PubChem CID113308523
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid
SMILESCCC(CC)(CNS(=O)(=O)c1ccn(C)c1)C(=O)O
InChIInChI=1S/C12H20N2O4S/c1-4-12(5-2,11(15)16)9-13-19(17,18)10-6-7-14(3)8-10/h6-8,13H,4-5,9H2,1-3H3,(H,15,16)
InChIKeySGDQCVLEYWAEGF-UHFFFAOYSA-N
XLogP1.19
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 66002746
2-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]propanoic acid
CID 62675008
2-hydroxy-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 107835273
3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 64671378
N-(3-hydroxy-2-methylpropyl)-1-methylpyrrole-3-sulfonamide
CID 65033956
1-methyl-N-(2-oxo-2-piperazin-1-ylethyl)pyrrole-3-sulfonamide
CID 60894937
N-(1-hydroxy-2-methylpropan-2-yl)-1-methylpyrrole-3-sulfonamide
CID 43501788
2-[[(5-chloro-2-methylphenyl)sulfonylamino]methyl]-2-ethylbutanoic acid
CID 115429946
1-methylpyrrole-3-sulfonohydrazide
CID 82280503
4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 115441078
(2R)-4-hydroxy-2-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 107824095
N-(1-amino-2-methylpropan-2-yl)-1-methylpyrrole-3-sulfonamide
CID 63194324

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid (CID 113308523) is 2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid is CCC(CC)(CNS(=O)(=O)c1ccn(C)c1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid?
The InChIKey is SGDQCVLEYWAEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-4-12(5-2,11(15)16)9-13-19(17,18)10-6-7-14(3)8-10/h6-8,13H,4-5,9H2,1-3H3,(H,15,16).
What are the key properties of 2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid?
2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid has a molecular weight of 288.37 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid is sourced from PubChem (CID 113308523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).