2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

C15H29NO5S — CID 139355367

IUPAC2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOCCCS(C)(C)C
InChIInChI=1S/C15H29NO5S/c1-13(2)14(17)20-9-7-16-15(18)21-11-10-19-8-6-12-22(3,4)5/h1,6-12H2,2-5H3,(H,16,18)
InChIKeyXTAJTSYNYXIWQX-UHFFFAOYSA-N
MW335.47 g/mol
LogP1.93
Rot. Bonds11

About 2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate

2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 139355367) has the molecular formula C15H29NO5S and a molecular weight of 335.47 g/mol. Its IUPAC name is 2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID139355367
Molecular FormulaC15H29NO5S
Molecular Weight335.47 g/mol
Exact Mass335.18
IUPAC Name2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOCCCS(C)(C)C
InChIInChI=1S/C15H29NO5S/c1-13(2)14(17)20-9-7-16-15(18)21-11-10-19-8-6-12-22(3,4)5/h1,6-12H2,2-5H3,(H,16,18)
InChIKeyXTAJTSYNYXIWQX-UHFFFAOYSA-N
XLogP1.93
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 155445341
2-[2-(4-methylpentoxy)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 166456371
2-[2-(heptoxycarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
CID 129193329
2-[2-[2-(prop-1-en-2-yloxymethoxy)ethoxycarbonylamino]ethoxy]ethyl 2-methylprop-2-enoate
CID 23571684
3-(trimethyl-λ4-sulfanyl)propyl 2-methylprop-2-enoate
CID 126489334
2-[2-[2-(2-hydroxyethoxymethyl)-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxymethyl]butoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 153289555
2-[2-(3-triethoxysilylpropoxycarbonylamino)ethoxy]ethyl 2-methylprop-2-enoate
CID 152545568
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
2-(2-formyloxyethoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 89172590
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
3-[2-(2-methylprop-2-enoyloxy)ethoxycarbonylamino]propylcarbamic acid
CID 149304410

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate (CID 139355367) is 2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCOCCCS(C)(C)C.
What is the InChIKey of 2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is XTAJTSYNYXIWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO5S/c1-13(2)14(17)20-9-7-16-15(18)21-11-10-19-8-6-12-22(3,4)5/h1,6-12H2,2-5H3,(H,16,18).
What are the key properties of 2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate?
2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 335.47 g/mol, XLogP of 1.93, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139355367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).