2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate

C20H36N2O8S — CID 176588653

IUPAC2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCNC(=O)OCCSCCOC(=O)NCCOC(=O)C(C)(C)C
InChIInChI=1S/C20H36N2O8S/c1-19(2,3)15(23)27-9-7-21-17(25)29-11-13-31-14-12-30-18(26)22-8-10-28-16(24)20(4,5)6/h7-14H2,1-6H3,(H,21,25)(H,22,26)
InChIKeyPKVHWQLAJLGIGF-UHFFFAOYSA-N
MW464.58 g/mol
LogP2.35
Rot. Bonds12

About 2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate

2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate (PubChem CID 176588653) has the molecular formula C20H36N2O8S and a molecular weight of 464.58 g/mol. Its IUPAC name is 2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate
PubChem CID176588653
Molecular FormulaC20H36N2O8S
Molecular Weight464.58 g/mol
Exact Mass464.22
IUPAC Name2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCNC(=O)OCCSCCOC(=O)NCCOC(=O)C(C)(C)C
InChIInChI=1S/C20H36N2O8S/c1-19(2,3)15(23)27-9-7-21-17(25)29-11-13-31-14-12-30-18(26)22-8-10-28-16(24)20(4,5)6/h7-14H2,1-6H3,(H,21,25)(H,22,26)
InChIKeyPKVHWQLAJLGIGF-UHFFFAOYSA-N
XLogP2.35
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-bromo-2-methylpropanoyl)oxyethylsulfanyl]ethyl 2-bromo-2-methylpropanoate
CID 102204004
2-(prop-2-enoylamino)ethyl 2,2-dimethylpropanoate
CID 167093318
2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate
CID 59502334
2-(2-hydroxyethylsulfanyl)ethyl N-pentadecylcarbamate
CID 15724510
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157246062
2-[2-[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propyl]sulfanylethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 89211760
2-(3,3-difluorobutoxycarbonylamino)ethyl 2,2-dimethylbutanoate
CID 89446879
2-(2,2-dimethylpropanoyloxy)ethylsulfanylphosphonic acid
CID 159079365
2-(butylamino)ethyl 2,2-dimethylpropanoate
CID 82532408
2-ethylsulfanylethyl N-tert-butylcarbamate
CID 174520312
2-[2-(2,2-dimethylpropanoyloxy)ethylamino]acetate
CID 163539712
2-dimethoxyphosphorylsulfanylethyl 2,2-dimethylpropanoate
CID 118263162

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate (CID 176588653) is 2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCNC(=O)OCCSCCOC(=O)NCCOC(=O)C(C)(C)C.
What is the InChIKey of 2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate?
The InChIKey is PKVHWQLAJLGIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O8S/c1-19(2,3)15(23)27-9-7-21-17(25)29-11-13-31-14-12-30-18(26)22-8-10-28-16(24)20(4,5)6/h7-14H2,1-6H3,(H,21,25)(H,22,26).
What are the key properties of 2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate?
2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate has a molecular weight of 464.58 g/mol, XLogP of 2.35, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2,2-dimethylpropanoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethoxycarbonylamino]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 176588653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).