methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate

C11H20N2O4S — CID 113255942

IUPACmethyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate
SMILESC#CCCCCNS(=O)(=O)N(C)CCC(=O)OC
InChIInChI=1S/C11H20N2O4S/c1-4-5-6-7-9-12-18(15,16)13(2)10-8-11(14)17-3/h1,12H,5-10H2,2-3H3
InChIKeyABAIDJKBTRLZFZ-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.12
Rot. Bonds9

About methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate

methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate (PubChem CID 113255942) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate
PubChem CID113255942
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Namemethyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate
SMILESC#CCCCCNS(=O)(=O)N(C)CCC(=O)OC
InChIInChI=1S/C11H20N2O4S/c1-4-5-6-7-9-12-18(15,16)13(2)10-8-11(14)17-3/h1,12H,5-10H2,2-3H3
InChIKeyABAIDJKBTRLZFZ-UHFFFAOYSA-N
XLogP0.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate
CID 106840462
methyl 3-[6-hydroxyhexylsulfamoyl(methyl)amino]propanoate
CID 113351676
methyl 3-[4-(2-methoxyethoxy)butylsulfamoyl-methylamino]propanoate
CID 115677926
methyl 3-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]amino]propanoate
CID 103731364
methyl 3-[2-(carbamoylamino)ethylsulfamoyl-methylamino]propanoate
CID 83116212
methyl 3-[methyl(3-piperazin-1-ylpropylsulfamoyl)amino]propanoate;dihydrochloride
CID 119994388
methyl 3-[hex-5-yn-3-ylsulfamoyl(methyl)amino]propanoate
CID 113250617
methyl 3-[2-[cyclopropyl(ethyl)amino]ethylsulfamoyl-methylamino]propanoate
CID 103731361
methyl 3-[ethyl(hept-6-ynoyl)amino]propanoate
CID 103908144
methyl 3-[methyl-[(2-oxo-2-pyrrolidin-1-ylethyl)sulfamoyl]amino]propanoate
CID 115669280
ethyl 3-[2-methoxyethylsulfamoyl(methyl)amino]propanoate
CID 114816338
methyl 3-[methyl-[2-(methylamino)propylsulfamoyl]amino]propanoate;hydrochloride
CID 120824389

Frequently Asked Questions

What is the IUPAC name of methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate?
The IUPAC name of methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate (CID 113255942) is methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate.
What is the SMILES notation for methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate?
The canonical SMILES for methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate is C#CCCCCNS(=O)(=O)N(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate?
The InChIKey is ABAIDJKBTRLZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-4-5-6-7-9-12-18(15,16)13(2)10-8-11(14)17-3/h1,12H,5-10H2,2-3H3.
What are the key properties of methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate?
methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate has a molecular weight of 276.36 g/mol, XLogP of 0.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[hex-5-ynylsulfamoyl(methyl)amino]propanoate is sourced from PubChem (CID 113255942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).