methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate

C9H19NO5S2 — CID 114163451

IUPACmethyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)NCC(C)(O)CSC
InChIInChI=1S/C9H19NO5S2/c1-7(8(11)15-3)17(13,14)10-5-9(2,12)6-16-4/h7,10,12H,5-6H2,1-4H3
InChIKeyAFCNBOPEPLIHPI-UHFFFAOYSA-N
MW285.39 g/mol
LogP-0.42
Rot. Bonds7

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

methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate (PubChem CID 114163451) has the molecular formula C9H19NO5S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate
PubChem CID114163451
Molecular FormulaC9H19NO5S2
Molecular Weight285.39 g/mol
Exact Mass285.07
IUPAC Namemethyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate
SMILESCOC(=O)C(C)S(=O)(=O)NCC(C)(O)CSC
InChIInChI=1S/C9H19NO5S2/c1-7(8(11)15-3)17(13,14)10-5-9(2,12)6-16-4/h7,10,12H,5-6H2,1-4H3
InChIKeyAFCNBOPEPLIHPI-UHFFFAOYSA-N
XLogP-0.42
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyano-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)ethanesulfonamide
CID 106245470
3-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-2,2-dimethylpropanoic acid
CID 115427426
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,2-dimethylpropane-1-sulfonamide
CID 106245535
2-hydroxy-2-methyl-1-[[methyl(propan-2-yl)sulfamoyl]amino]-3-methylsulfanylpropane
CID 103835642
1-chloro-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)methanesulfonamide
CID 106248521
4-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)pentanamide
CID 106247633
3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoic acid
CID 106244687
methyl 2-cyclopropyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]acetate
CID 106248351
4-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-methoxybutanamide
CID 106247589
2-hydroxyethyl N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)carbamate
CID 106248558
methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate
CID 106248338
2-amino-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylsulfonylbutanamide
CID 106247844

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate?
The IUPAC name of methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate (CID 114163451) is methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate?
The canonical SMILES for methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate is COC(=O)C(C)S(=O)(=O)NCC(C)(O)CSC.
What is the InChIKey of methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate?
The InChIKey is AFCNBOPEPLIHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5S2/c1-7(8(11)15-3)17(13,14)10-5-9(2,12)6-16-4/h7,10,12H,5-6H2,1-4H3.
What are the key properties of methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate?
methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate has a molecular weight of 285.39 g/mol, XLogP of -0.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)sulfamoyl]propanoate is sourced from PubChem (CID 114163451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).