3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid

C8H17NO5S2 — CID 106244687

IUPAC3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid
SMILESCSCC(C)(O)CNS(=O)(=O)CCC(=O)O
InChIInChI=1S/C8H17NO5S2/c1-8(12,6-15-2)5-9-16(13,14)4-3-7(10)11/h9,12H,3-6H2,1-2H3,(H,10,11)
InChIKeyLBRVVPGWQVUQCE-UHFFFAOYSA-N
MW271.36 g/mol
LogP-0.51
Rot. Bonds8

About 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid

3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid (PubChem CID 106244687) has the molecular formula C8H17NO5S2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid
PubChem CID106244687
Molecular FormulaC8H17NO5S2
Molecular Weight271.36 g/mol
Exact Mass271.05
IUPAC Name3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid
SMILESCSCC(C)(O)CNS(=O)(=O)CCC(=O)O
InChIInChI=1S/C8H17NO5S2/c1-8(12,6-15-2)5-9-16(13,14)4-3-7(10)11/h9,12H,3-6H2,1-2H3,(H,10,11)
InChIKeyLBRVVPGWQVUQCE-UHFFFAOYSA-N
XLogP-0.51
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)butane-1-sulfonamide
CID 90523075
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,2-dimethylpropane-1-sulfonamide
CID 106245535
1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide
CID 106248521
6-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoic acid
CID 106247319
2-hydroxy-2-methyl-1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-methylsulfanylpropane
CID 103835642
2-[4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]phenyl]acetic acid
CID 106244692
3-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid
CID 63964847
1-(4-fluorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
CID 95984165
(E)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2-phenylethenesulfonamide
CID 90523087
methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate
CID 114163451
3-hydroxy-4-[(4-methoxy-4-oxobutyl)sulfonylamino]-3-methylbutanoic acid
CID 66002556
1-(3-chlorophenyl)-N-[(2S)-2-hydroxy-2-methyl-3-methylsulfanylpropyl]methanesulfonamide
CID 95984177

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid (CID 106244687) is 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid is CSCC(C)(O)CNS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid?
The InChIKey is LBRVVPGWQVUQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5S2/c1-8(12,6-15-2)5-9-16(13,14)4-3-7(10)11/h9,12H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid?
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid has a molecular weight of 271.36 g/mol, XLogP of -0.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid is sourced from PubChem (CID 106244687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).