3-[tert-butyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid

C11H22N2O6S — CID 114462218

IUPAC3-[tert-butyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid
SMILESCC(C)OC(=O)NS(=O)(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C11H22N2O6S/c1-8(2)19-10(16)12-20(17,18)13(11(3,4)5)7-6-9(14)15/h8H,6-7H2,1-5H3,(H,12,16)(H,14,15)
InChIKeyYTGQUSYPBZWRLY-UHFFFAOYSA-N
MW310.37 g/mol
LogP0.94
Rot. Bonds6

About 3-[tert-butyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid

3-[tert-butyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid (PubChem CID 114462218) has the molecular formula C11H22N2O6S and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-[tert-butyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid
PubChem CID114462218
Molecular FormulaC11H22N2O6S
Molecular Weight310.37 g/mol
Exact Mass310.12
IUPAC Name3-[tert-butyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid
SMILESCC(C)OC(=O)NS(=O)(=O)N(CCC(=O)O)C(C)(C)C
InChIInChI=1S/C11H22N2O6S/c1-8(2)19-10(16)12-20(17,18)13(11(3,4)5)7-6-9(14)15/h8H,6-7H2,1-5H3,(H,12,16)(H,14,15)
InChIKeyYTGQUSYPBZWRLY-UHFFFAOYSA-N
XLogP0.94
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[Cyclopropyl(ethoxycarbonylsulfamoyl)amino]propanoic acid
CID 113588586
3-[Ethoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid
CID 113588589
3-[Tert-butyl(methoxycarbonylsulfamoyl)amino]propanoic acid
CID 113588591
3-[Ethyl(propan-2-yloxycarbonylsulfamoyl)amino]butanoic acid
CID 113588646
Methyl 3-[ethoxycarbonylsulfamoyl(ethyl)amino]propanoate
CID 113589118
Methyl 3-[ethyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoate
CID 113589119
3-[4-(Propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid
CID 114462124
3-[Cyclopropyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid
CID 114462173
3-[Propan-2-yl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid
CID 114462208
3-[Methoxycarbonylsulfamoyl(propan-2-yl)amino]propanoic acid
CID 114462210
3-[Tert-butyl(ethoxycarbonylsulfamoyl)amino]propanoic acid
CID 114462216
3-[Ethoxycarbonylsulfamoyl(methyl)amino]propanoic acid
CID 114462274

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid (CID 114462218) is 3-[tert-butyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid is CC(C)OC(=O)NS(=O)(=O)N(CCC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid?
The InChIKey is YTGQUSYPBZWRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O6S/c1-8(2)19-10(16)12-20(17,18)13(11(3,4)5)7-6-9(14)15/h8H,6-7H2,1-5H3,(H,12,16)(H,14,15).
What are the key properties of 3-[tert-butyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid?
3-[tert-butyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid has a molecular weight of 310.37 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid is sourced from PubChem (CID 114462218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).