ethyl (2R)-2-(ethenylsulfonylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoate

C15H21NO5S2 — CID 15388714

IUPACethyl (2R)-2-(ethenylsulfonylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
SMILESC=CS(=O)(=O)N[C@@H](CSCc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C15H21NO5S2/c1-4-21-15(17)14(16-23(18,19)5-2)11-22-10-12-6-8-13(20-3)9-7-12/h5-9,14,16H,2,4,10-11H2,1,3H3/t14-/m0/s1
InChIKeyIQMBQYBWMQQYSM-AWEZNQCLSA-N
MW359.47 g/mol
LogP1.92
Rot. Bonds10

About ethyl (2R)-2-(ethenylsulfonylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoate

ethyl (2R)-2-(ethenylsulfonylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoate (PubChem CID 15388714) has the molecular formula C15H21NO5S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is ethyl (2R)-2-(ethenylsulfonylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(ethenylsulfonylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
PubChem CID15388714
Molecular FormulaC15H21NO5S2
Molecular Weight359.47 g/mol
Exact Mass359.09
IUPAC Nameethyl (2R)-2-(ethenylsulfonylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
SMILESC=CS(=O)(=O)N[C@@H](CSCc1ccc(OC)cc1)C(=O)OCC
InChIInChI=1S/C15H21NO5S2/c1-4-21-15(17)14(16-23(18,19)5-2)11-22-10-12-6-8-13(20-3)9-7-12/h5-9,14,16H,2,4,10-11H2,1,3H3/t14-/m0/s1
InChIKeyIQMBQYBWMQQYSM-AWEZNQCLSA-N
XLogP1.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(ethenylsulfonylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-(ethenylsulfonylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoate (CID 15388714) is ethyl (2R)-2-(ethenylsulfonylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-(ethenylsulfonylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-(ethenylsulfonylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoate is C=CS(=O)(=O)N[C@@H](CSCc1ccc(OC)cc1)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-(ethenylsulfonylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
The InChIKey is IQMBQYBWMQQYSM-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO5S2/c1-4-21-15(17)14(16-23(18,19)5-2)11-22-10-12-6-8-13(20-3)9-7-12/h5-9,14,16H,2,4,10-11H2,1,3H3/t14-/m0/s1.
What are the key properties of ethyl (2R)-2-(ethenylsulfonylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoate?
ethyl (2R)-2-(ethenylsulfonylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoate has a molecular weight of 359.47 g/mol, XLogP of 1.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(ethenylsulfonylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 15388714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).