3-[4-(propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid

C11H21N3O6S — CID 114462124

IUPAC3-[4-(propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid
SMILESCC(C)OC(=O)NS(=O)(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C11H21N3O6S/c1-9(2)20-11(17)12-21(18,19)14-7-5-13(6-8-14)4-3-10(15)16/h9H,3-8H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyHTMHPFWEXBVYSM-UHFFFAOYSA-N
MW323.37 g/mol
LogP-0.54
Rot. Bonds6

About 3-[4-(propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid

3-[4-(propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid (PubChem CID 114462124) has the molecular formula C11H21N3O6S and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-[4-(propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid
PubChem CID114462124
Molecular FormulaC11H21N3O6S
Molecular Weight323.37 g/mol
Exact Mass323.12
IUPAC Name3-[4-(propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid
SMILESCC(C)OC(=O)NS(=O)(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C11H21N3O6S/c1-9(2)20-11(17)12-21(18,19)14-7-5-13(6-8-14)4-3-10(15)16/h9H,3-8H2,1-2H3,(H,12,17)(H,15,16)
InChIKeyHTMHPFWEXBVYSM-UHFFFAOYSA-N
XLogP-0.54
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(2-Methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoic acid
CID 135382063
Ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoate
CID 141746378
3-[(4-Ethoxycarbonylpiperazin-1-yl)sulfonyl-methylamino]propanoic acid
CID 65685488
3-[4-(Methoxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid
CID 113588581
2-[4-(Propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]acetic acid
CID 114462121
3-[4-(Ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid
CID 114462123
3-[Propan-2-yl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid
CID 114462208
3-[Tert-butyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid
CID 114462218
3-[Methyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid
CID 114462276
3-[Ethoxycarbonylsulfamoyl(ethyl)amino]propanoic acid
CID 114462291
3-[Ethyl(propan-2-yloxycarbonylsulfamoyl)amino]propanoic acid
CID 114462293
2-[4-(Propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid
CID 114462501

Frequently Asked Questions

What is the IUPAC name of 3-[4-(propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid (CID 114462124) is 3-[4-(propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid is CC(C)OC(=O)NS(=O)(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid?
The InChIKey is HTMHPFWEXBVYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O6S/c1-9(2)20-11(17)12-21(18,19)14-7-5-13(6-8-14)4-3-10(15)16/h9H,3-8H2,1-2H3,(H,12,17)(H,15,16).
What are the key properties of 3-[4-(propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid?
3-[4-(propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid has a molecular weight of 323.37 g/mol, XLogP of -0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(propan-2-yloxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 114462124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).