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

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

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Related Compounds

4-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzene-1,3-dicarboxylic acid
CID 150178200
lithium 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 170591077
4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 7146376
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
CID 67230375
tert-butyl N-[(4-hydroxy-2-methylphenyl)methyl]carbamate
CID 136664415
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[(4-ethynyl-2-methylphenyl)methyl]carbamate
CID 166459968
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoic acid
CID 134417050
tert-butyl N-(4-formylphenyl)sulfonylcarbamate
CID 146669883
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486
2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]terephthalic acid
CID 118136708

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).