2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid

C18H26N2O8S — CID 118136677

IUPAC2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1cc(S(=O)(=O)NC(=O)OC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C18H26N2O8S/c1-17(2,3)27-15(23)19-10-11-9-12(7-8-13(11)14(21)22)29(25,26)20-16(24)28-18(4,5)6/h7-9H,10H2,1-6H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyHTDZAEULVIZYDX-UHFFFAOYSA-N
MW430.48 g/mol
LogP2.62
Rot. Bonds5

About 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid

2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid (PubChem CID 118136677) has the molecular formula C18H26N2O8S and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid
PubChem CID118136677
Molecular FormulaC18H26N2O8S
Molecular Weight430.48 g/mol
Exact Mass430.14
IUPAC Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCc1cc(S(=O)(=O)NC(=O)OC(C)(C)C)ccc1C(=O)O
InChIInChI=1S/C18H26N2O8S/c1-17(2,3)27-15(23)19-10-11-9-12(7-8-13(11)14(21)22)29(25,26)20-16(24)28-18(4,5)6/h7-9H,10H2,1-6H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyHTDZAEULVIZYDX-UHFFFAOYSA-N
XLogP2.62
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid?
The IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid (CID 118136677) is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid?
The canonical SMILES for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid is CC(C)(C)OC(=O)NCc1cc(S(=O)(=O)NC(=O)OC(C)(C)C)ccc1C(=O)O.
What is the InChIKey of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid?
The InChIKey is HTDZAEULVIZYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O8S/c1-17(2,3)27-15(23)19-10-11-9-12(7-8-13(11)14(21)22)29(25,26)20-16(24)28-18(4,5)6/h7-9H,10H2,1-6H3,(H,19,23)(H,20,24)(H,21,22).
What are the key properties of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid?
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid has a molecular weight of 430.48 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]benzoic acid is sourced from PubChem (CID 118136677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).