tert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C21H33NO7S — CID 10343374

IUPACtert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)OCC(CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H33NO7S/c1-15-8-11-17(12-9-15)30(25,26)27-14-16(22-19(24)29-21(5,6)7)10-13-18(23)28-20(2,3)4/h8-9,11-12,16H,10,13-14H2,1-7H3,(H,22,24)
InChIKeySVAOIUSLIQZGRE-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.72
Rot. Bonds8

About tert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

tert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 10343374) has the molecular formula C21H33NO7S and a molecular weight of 443.56 g/mol. Its IUPAC name is tert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID10343374
Molecular FormulaC21H33NO7S
Molecular Weight443.56 g/mol
Exact Mass443.20
IUPAC Nametert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCc1ccc(S(=O)(=O)OCC(CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C21H33NO7S/c1-15-8-11-17(12-9-15)30(25,26)27-14-16(22-19(24)29-21(5,6)7)10-13-18(23)28-20(2,3)4/h8-9,11-12,16H,10,13-14H2,1-7H3,(H,22,24)
InChIKeySVAOIUSLIQZGRE-UHFFFAOYSA-N
XLogP3.72
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of tert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 10343374) is tert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for tert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for tert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is Cc1ccc(S(=O)(=O)OCC(CCC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is SVAOIUSLIQZGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO7S/c1-15-8-11-17(12-9-15)30(25,26)27-14-16(22-19(24)29-21(5,6)7)10-13-18(23)28-20(2,3)4/h8-9,11-12,16H,10,13-14H2,1-7H3,(H,22,24).
What are the key properties of tert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
tert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 443.56 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 10343374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).