methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate

C11H24N2O4S — CID 54952218

IUPACmethyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCCCNC(C)C
InChIInChI=1S/C11H24N2O4S/c1-10(2)12-7-5-8-13-18(15,16)9-4-6-11(14)17-3/h10,12-13H,4-9H2,1-3H3
InChIKeyLTGYIUKZZJVNIY-UHFFFAOYSA-N
MW280.39 g/mol
LogP0.25
Rot. Bonds10

About methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate

methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate (PubChem CID 54952218) has the molecular formula C11H24N2O4S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate
PubChem CID54952218
Molecular FormulaC11H24N2O4S
Molecular Weight280.39 g/mol
Exact Mass280.15
IUPAC Namemethyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)NCCCNC(C)C
InChIInChI=1S/C11H24N2O4S/c1-10(2)12-7-5-8-13-18(15,16)9-4-6-11(14)17-3/h10,12-13H,4-9H2,1-3H3
InChIKeyLTGYIUKZZJVNIY-UHFFFAOYSA-N
XLogP0.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-methylsulfonylpropylsulfamoyl)butanoate
CID 54951863
methyl 4-(3-iodopropylsulfamoyl)butanoate
CID 106442100
N-(5-methoxypentyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 114131476
methyl 4-[2-(2-methoxyethylamino)ethylsulfamoyl]butanoate
CID 83039400
methyl 4-[[2-(2-methylpropylamino)-2-oxoethyl]sulfamoyl]butanoate
CID 112691943
methyl 4-(2-butoxyethylsulfamoyl)butanoate
CID 54951970
methyl 4-(2,3-dihydroxypropylsulfamoyl)butanoate
CID 66177756
N-[4-[methyl(propan-2-yl)amino]butyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106052801
(2S)-2-hydroxy-3-[(4-methoxy-4-oxobutyl)sulfonylamino]propanoic acid
CID 104935864
methyl 4-(2,2-diethoxyethylsulfamoyl)butanoate
CID 79547273
methyl 3-(2-methylpropylsulfonylamino)propanoate
CID 62733313
methyl 4-(chloromethylsulfonylamino)butanoate
CID 63664972

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate?
The IUPAC name of methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate (CID 54952218) is methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate?
The canonical SMILES for methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)NCCCNC(C)C.
What is the InChIKey of methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate?
The InChIKey is LTGYIUKZZJVNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O4S/c1-10(2)12-7-5-8-13-18(15,16)9-4-6-11(14)17-3/h10,12-13H,4-9H2,1-3H3.
What are the key properties of methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate?
methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate has a molecular weight of 280.39 g/mol, XLogP of 0.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(propan-2-ylamino)propylsulfamoyl]butanoate is sourced from PubChem (CID 54952218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).