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

C10H16N2O5S — CID 66002746

IUPAC3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
SMILESCn1ccc(S(=O)(=O)NCC(C)(O)CC(=O)O)c1
InChIInChI=1S/C10H16N2O5S/c1-10(15,5-9(13)14)7-11-18(16,17)8-3-4-12(2)6-8/h3-4,6,11,15H,5,7H2,1-2H3,(H,13,14)
InChIKeyNYLCARZDOITWRB-UHFFFAOYSA-N
MW276.31 g/mol
LogP-0.47
Rot. Bonds6

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

3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid (PubChem CID 66002746) has the molecular formula C10H16N2O5S and a molecular weight of 276.31 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
PubChem CID66002746
Molecular FormulaC10H16N2O5S
Molecular Weight276.31 g/mol
Exact Mass276.08
IUPAC Name3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
SMILESCn1ccc(S(=O)(=O)NCC(C)(O)CC(=O)O)c1
InChIInChI=1S/C10H16N2O5S/c1-10(15,5-9(13)14)7-11-18(16,17)8-3-4-12(2)6-8/h3-4,6,11,15H,5,7H2,1-2H3,(H,13,14)
InChIKeyNYLCARZDOITWRB-UHFFFAOYSA-N
XLogP-0.47
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-3-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid
CID 64671378
2-ethyl-2-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]butanoic acid
CID 113308523
3-hydroxy-3-methyl-4-[(3-methylphenyl)sulfonylamino]butanoic acid
CID 66001569
4-[(3,4-dichlorophenyl)sulfonylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003945
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-hydroxy-4-(methanesulfonamido)-3-methylbutanoic acid
CID 66003148
4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001767
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-amino-2-methylpropan-2-yl)-1-methylpyrrole-3-sulfonamide
CID 63194324
1-methylpyrrole-3-sulfonohydrazide
CID 82280503

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid (CID 66002746) is 3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid is Cn1ccc(S(=O)(=O)NCC(C)(O)CC(=O)O)c1.
What is the InChIKey of 3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid?
The InChIKey is NYLCARZDOITWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5S/c1-10(15,5-9(13)14)7-11-18(16,17)8-3-4-12(2)6-8/h3-4,6,11,15H,5,7H2,1-2H3,(H,13,14).
What are the key properties of 3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid?
3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid has a molecular weight of 276.31 g/mol, XLogP of -0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[(1-methylpyrrol-3-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 66002746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).