methyl 2-(but-3-yn-2-ylsulfamoyl)propanoate

C8H13NO4S — CID 114419096

IUPACmethyl 2-(but-3-yn-2-ylsulfamoyl)propanoate
SMILESC#CC(C)NS(=O)(=O)C(C)C(=O)OC
InChIInChI=1S/C8H13NO4S/c1-5-6(2)9-14(11,12)7(3)8(10)13-4/h1,6-7,9H,2-4H3
InChIKeyXLOSIKXNBISEQQ-UHFFFAOYSA-N
MW219.26 g/mol
LogP-0.51
Rot. Bonds4

About methyl 2-(but-3-yn-2-ylsulfamoyl)propanoate

methyl 2-(but-3-yn-2-ylsulfamoyl)propanoate (PubChem CID 114419096) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is methyl 2-(but-3-yn-2-ylsulfamoyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(but-3-yn-2-ylsulfamoyl)propanoate
PubChem CID114419096
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Namemethyl 2-(but-3-yn-2-ylsulfamoyl)propanoate
SMILESC#CC(C)NS(=O)(=O)C(C)C(=O)OC
InChIInChI=1S/C8H13NO4S/c1-5-6(2)9-14(11,12)7(3)8(10)13-4/h1,6-7,9H,2-4H3
InChIKeyXLOSIKXNBISEQQ-UHFFFAOYSA-N
XLogP-0.51
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]propanoate
CID 55138401
methyl 2-(methylsulfamoyl)propanoate
CID 61458435
(2S,3R)-3-hydroxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]butanoic acid
CID 104965150
(2R)-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 103927053
2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 54951162
(2R)-4-hydroxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]butanoic acid
CID 107824107
4-hydroxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]butanoic acid
CID 54951469
2-[[(2S)-1-methoxy-1-oxopropan-2-yl]sulfamoyl]propanoic acid
CID 61455040
methyl 2-[2-(propan-2-ylamino)ethylsulfamoyl]propanoate
CID 62664428
methyl 2-(2-sulfamoylethylsulfamoyl)propanoate
CID 61459354
methyl 2-[(1-amino-2-methylpropan-2-yl)sulfamoyl]propanoate
CID 63194222
N-but-3-yn-2-yl-3-methylbutane-1-sulfonamide
CID 114419155

Frequently Asked Questions

What is the IUPAC name of methyl 2-(but-3-yn-2-ylsulfamoyl)propanoate?
The IUPAC name of methyl 2-(but-3-yn-2-ylsulfamoyl)propanoate (CID 114419096) is methyl 2-(but-3-yn-2-ylsulfamoyl)propanoate.
What is the SMILES notation for methyl 2-(but-3-yn-2-ylsulfamoyl)propanoate?
The canonical SMILES for methyl 2-(but-3-yn-2-ylsulfamoyl)propanoate is C#CC(C)NS(=O)(=O)C(C)C(=O)OC.
What is the InChIKey of methyl 2-(but-3-yn-2-ylsulfamoyl)propanoate?
The InChIKey is XLOSIKXNBISEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-5-6(2)9-14(11,12)7(3)8(10)13-4/h1,6-7,9H,2-4H3.
What are the key properties of methyl 2-(but-3-yn-2-ylsulfamoyl)propanoate?
methyl 2-(but-3-yn-2-ylsulfamoyl)propanoate has a molecular weight of 219.26 g/mol, XLogP of -0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(but-3-yn-2-ylsulfamoyl)propanoate is sourced from PubChem (CID 114419096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).