methyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate

C11H23NO5S — CID 106353436

IUPACmethyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NC(CCO)C(C)(C)C
InChIInChI=1S/C11H23NO5S/c1-11(2,3)9(5-7-13)12-18(15,16)8-6-10(14)17-4/h9,12-13H,5-8H2,1-4H3
InChIKeyVLMVLOVAMKLRIJ-UHFFFAOYSA-N
MW281.37 g/mol
LogP0.27
Rot. Bonds7

About methyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate

methyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate (PubChem CID 106353436) has the molecular formula C11H23NO5S and a molecular weight of 281.37 g/mol. Its IUPAC name is methyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate
PubChem CID106353436
Molecular FormulaC11H23NO5S
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC Namemethyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)NC(CCO)C(C)(C)C
InChIInChI=1S/C11H23NO5S/c1-11(2,3)9(5-7-13)12-18(15,16)8-6-10(14)17-4/h9,12-13H,5-8H2,1-4H3
InChIKeyVLMVLOVAMKLRIJ-UHFFFAOYSA-N
XLogP0.27
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]acetate
CID 113317141
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-1-methylsulfonylmethanesulfonamide
CID 106353433
methyl 3-(propan-2-ylsulfamoyl)propanoate
CID 64590435
methyl 4-(2-hydroxyethyl)-5,5-dimethylhexanoate
CID 10241957
(2S)-3-hydroxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 61458313
methyl 3-[(1-hydroxy-3-methylpentan-3-yl)sulfamoyl]propanoate
CID 106169758
methyl 3-(1-cyanoethylsulfamoyl)propanoate
CID 61458553
methyl 3-(2-methoxypropylsulfamoyl)propanoate
CID 102697663
methyl 3-(3-oxopentan-2-ylsulfamoyl)propanoate
CID 64994359
4-methoxy-2-[(3-methoxy-3-oxopropyl)sulfonylamino]butanoic acid
CID 62480752
2-[[(3-methoxy-3-oxopropyl)sulfonylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474833
methyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate
CID 118887519

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate?
The IUPAC name of methyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate (CID 106353436) is methyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate.
What is the SMILES notation for methyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate?
The canonical SMILES for methyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate is COC(=O)CCS(=O)(=O)NC(CCO)C(C)(C)C.
What is the InChIKey of methyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate?
The InChIKey is VLMVLOVAMKLRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO5S/c1-11(2,3)9(5-7-13)12-18(15,16)8-6-10(14)17-4/h9,12-13H,5-8H2,1-4H3.
What are the key properties of methyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate?
methyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate has a molecular weight of 281.37 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-hydroxy-4,4-dimethylpentan-3-yl)sulfamoyl]propanoate is sourced from PubChem (CID 106353436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).