4-[methoxycarbonylsulfamoyl(propan-2-yl)amino]butanoic acid

C9H18N2O6S — CID 114462150

IUPAC4-[methoxycarbonylsulfamoyl(propan-2-yl)amino]butanoic acid
SMILESCOC(=O)NS(=O)(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C9H18N2O6S/c1-7(2)11(6-4-5-8(12)13)18(15,16)10-9(14)17-3/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13)
InChIKeyRLKQIEAVZDVFCK-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.16
Rot. Bonds7

About 4-[methoxycarbonylsulfamoyl(propan-2-yl)amino]butanoic acid

4-[methoxycarbonylsulfamoyl(propan-2-yl)amino]butanoic acid (PubChem CID 114462150) has the molecular formula C9H18N2O6S and a molecular weight of 282.32 g/mol. Its IUPAC name is 4-[methoxycarbonylsulfamoyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methoxycarbonylsulfamoyl(propan-2-yl)amino]butanoic acid
PubChem CID114462150
Molecular FormulaC9H18N2O6S
Molecular Weight282.32 g/mol
Exact Mass282.09
IUPAC Name4-[methoxycarbonylsulfamoyl(propan-2-yl)amino]butanoic acid
SMILESCOC(=O)NS(=O)(=O)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C9H18N2O6S/c1-7(2)11(6-4-5-8(12)13)18(15,16)10-9(14)17-3/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13)
InChIKeyRLKQIEAVZDVFCK-UHFFFAOYSA-N
XLogP0.16
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Dipropylsulfamoylamino)butanoic acid
CID 43361170
4-[[Methyl(propan-2-yl)sulfamoyl]-propan-2-ylamino]butanoic acid
CID 54947353
4-[Diethylsulfamoyl(propan-2-yl)amino]butanoic acid
CID 60827636
4-[Dimethylsulfamoyl(propan-2-yl)amino]butanoic acid
CID 60827956
4-[Dipropylsulfamoyl(propan-2-yl)amino]butanoic acid
CID 60827958
4-[[Butyl(methyl)sulfamoyl]-propan-2-ylamino]butanoic acid
CID 60828129
4-[[Methyl(propan-2-yl)sulfamoyl]amino]butanoic acid
CID 61455727
4-[Methyl-[methyl(propan-2-yl)sulfamoyl]amino]butanoic acid
CID 61455731
4-[2-Methylpropylsulfamoyl(propan-2-yl)amino]butanoic acid
CID 113637919
4-[Ethoxycarbonylsulfamoyl(methyl)amino]butanoic acid
CID 114462057
4-[Methyl(propan-2-yloxycarbonylsulfamoyl)amino]butanoic acid
CID 114462060
4-[Methoxycarbonylsulfamoyl(methyl)amino]butanoic acid
CID 114462062

Frequently Asked Questions

What is the IUPAC name of 4-[methoxycarbonylsulfamoyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[methoxycarbonylsulfamoyl(propan-2-yl)amino]butanoic acid (CID 114462150) is 4-[methoxycarbonylsulfamoyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[methoxycarbonylsulfamoyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[methoxycarbonylsulfamoyl(propan-2-yl)amino]butanoic acid is COC(=O)NS(=O)(=O)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[methoxycarbonylsulfamoyl(propan-2-yl)amino]butanoic acid?
The InChIKey is RLKQIEAVZDVFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O6S/c1-7(2)11(6-4-5-8(12)13)18(15,16)10-9(14)17-3/h7H,4-6H2,1-3H3,(H,10,14)(H,12,13).
What are the key properties of 4-[methoxycarbonylsulfamoyl(propan-2-yl)amino]butanoic acid?
4-[methoxycarbonylsulfamoyl(propan-2-yl)amino]butanoic acid has a molecular weight of 282.32 g/mol, XLogP of 0.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methoxycarbonylsulfamoyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 114462150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).