ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C14H25NO6S — CID 2765842

IUPACethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)CSCC(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C14H25NO6S/c1-6-19-11(16)9-22-8-10(12(17)20-7-2)15-13(18)21-14(3,4)5/h10H,6-9H2,1-5H3,(H,15,18)
InChIKeyZJDODEKYCKYTHP-UHFFFAOYSA-N
MW335.42 g/mol
LogP1.74
Rot. Bonds8

About ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 2765842) has the molecular formula C14H25NO6S and a molecular weight of 335.42 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID2765842
Molecular FormulaC14H25NO6S
Molecular Weight335.42 g/mol
Exact Mass335.14
IUPAC Nameethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)CSCC(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C14H25NO6S/c1-6-19-11(16)9-22-8-10(12(17)20-7-2)15-13(18)21-14(3,4)5/h10H,6-9H2,1-5H3,(H,15,18)
InChIKeyZJDODEKYCKYTHP-UHFFFAOYSA-N
XLogP1.74
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 2765842) is ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)CSCC(NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ZJDODEKYCKYTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO6S/c1-6-19-11(16)9-22-8-10(12(17)20-7-2)15-13(18)21-14(3,4)5/h10H,6-9H2,1-5H3,(H,15,18).
What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 335.42 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 2765842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).