3-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoic acid

C12H23N3O6S — CID 135382063

IUPAC3-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)NS(=O)(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H23N3O6S/c1-12(2,3)21-11(18)13-22(19,20)15-8-6-14(7-9-15)5-4-10(16)17/h4-9H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyOCJKQKQSGFBKTI-UHFFFAOYSA-N
MW337.40 g/mol
LogP-0.15
Rot. Bonds5

About 3-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoic acid

3-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoic acid (PubChem CID 135382063) has the molecular formula C12H23N3O6S and a molecular weight of 337.40 g/mol. Its IUPAC name is 3-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoic acid
PubChem CID135382063
Molecular FormulaC12H23N3O6S
Molecular Weight337.40 g/mol
Exact Mass337.13
IUPAC Name3-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoic acid
SMILESCC(C)(C)OC(=O)NS(=O)(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H23N3O6S/c1-12(2,3)21-11(18)13-22(19,20)15-8-6-14(7-9-15)5-4-10(16)17/h4-9H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyOCJKQKQSGFBKTI-UHFFFAOYSA-N
XLogP-0.15
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoic acid (CID 135382063) is 3-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoic acid is CC(C)(C)OC(=O)NS(=O)(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoic acid?
The InChIKey is OCJKQKQSGFBKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O6S/c1-12(2,3)21-11(18)13-22(19,20)15-8-6-14(7-9-15)5-4-10(16)17/h4-9H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 3-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoic acid?
3-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoic acid has a molecular weight of 337.40 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 135382063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).