3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid

C11H22N2O6S — CID 114518054

IUPAC3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCNS(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H22N2O6S/c1-11(2,3)19-10(16)12-6-4-7-13-20(17,18)8-5-9(14)15/h13H,4-8H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyVFGIWERIBHZKLD-UHFFFAOYSA-N
MW310.37 g/mol
LogP0.30
Rot. Bonds8

About 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid

3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid (PubChem CID 114518054) has the molecular formula C11H22N2O6S and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid
PubChem CID114518054
Molecular FormulaC11H22N2O6S
Molecular Weight310.37 g/mol
Exact Mass310.12
IUPAC Name3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid
SMILESCC(C)(C)OC(=O)NCCCNS(=O)(=O)CCC(=O)O
InChIInChI=1S/C11H22N2O6S/c1-11(2,3)19-10(16)12-6-4-7-13-20(17,18)8-5-9(14)15/h13H,4-8H2,1-3H3,(H,12,16)(H,14,15)
InChIKeyVFGIWERIBHZKLD-UHFFFAOYSA-N
XLogP0.30
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid
CID 114518052
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]propanoic acid
CID 114518059
tert-butyl N-[4-(2-trimethylsilylethylsulfonylamino)butyl]carbamate
CID 10665725
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]acetic acid
CID 114518058
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610
3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 169130897
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
N-(3-aminopropyl)methanesulfonamide;tert-butyl N-[3-(methanesulfonamido)propyl]carbamate
CID 157413343
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid?
The IUPAC name of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid (CID 114518054) is 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid is CC(C)(C)OC(=O)NCCCNS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid?
The InChIKey is VFGIWERIBHZKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O6S/c1-11(2,3)19-10(16)12-6-4-7-13-20(17,18)8-5-9(14)15/h13H,4-8H2,1-3H3,(H,12,16)(H,14,15).
What are the key properties of 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid?
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid has a molecular weight of 310.37 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid is sourced from PubChem (CID 114518054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).