methyl (2S,3S,4R)-3-acetamido-4-ethylsulfanyl-5-oxooxolane-2-carboxylate

C10H15NO5S — CID 10611428

IUPACmethyl (2S,3S,4R)-3-acetamido-4-ethylsulfanyl-5-oxooxolane-2-carboxylate
SMILESCCS[C@H]1C(=O)O[C@H](C(=O)OC)[C@@H]1NC(C)=O
InChIInChI=1S/C10H15NO5S/c1-4-17-8-6(11-5(2)12)7(9(13)15-3)16-10(8)14/h6-8H,4H2,1-3H3,(H,11,12)/t6-,7-,8+/m0/s1
InChIKeyVRLSNQLJHVXGNG-BIIVOSGPSA-N
MW261.30 g/mol
LogP-0.29
Rot. Bonds4

About methyl (2S,3S,4R)-3-acetamido-4-ethylsulfanyl-5-oxooxolane-2-carboxylate

methyl (2S,3S,4R)-3-acetamido-4-ethylsulfanyl-5-oxooxolane-2-carboxylate (PubChem CID 10611428) has the molecular formula C10H15NO5S and a molecular weight of 261.30 g/mol. Its IUPAC name is methyl (2S,3S,4R)-3-acetamido-4-ethylsulfanyl-5-oxooxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4R)-3-acetamido-4-ethylsulfanyl-5-oxooxolane-2-carboxylate
PubChem CID10611428
Molecular FormulaC10H15NO5S
Molecular Weight261.30 g/mol
Exact Mass261.07
IUPAC Namemethyl (2S,3S,4R)-3-acetamido-4-ethylsulfanyl-5-oxooxolane-2-carboxylate
SMILESCCS[C@H]1C(=O)O[C@H](C(=O)OC)[C@@H]1NC(C)=O
InChIInChI=1S/C10H15NO5S/c1-4-17-8-6(11-5(2)12)7(9(13)15-3)16-10(8)14/h6-8H,4H2,1-3H3,(H,11,12)/t6-,7-,8+/m0/s1
InChIKeyVRLSNQLJHVXGNG-BIIVOSGPSA-N
XLogP-0.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R)-3-acetamido-4-ethylsulfanyl-5-oxooxolane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4R)-3-acetamido-4-ethylsulfanyl-5-oxooxolane-2-carboxylate (CID 10611428) is methyl (2S,3S,4R)-3-acetamido-4-ethylsulfanyl-5-oxooxolane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4R)-3-acetamido-4-ethylsulfanyl-5-oxooxolane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4R)-3-acetamido-4-ethylsulfanyl-5-oxooxolane-2-carboxylate is CCS[C@H]1C(=O)O[C@H](C(=O)OC)[C@@H]1NC(C)=O.
What is the InChIKey of methyl (2S,3S,4R)-3-acetamido-4-ethylsulfanyl-5-oxooxolane-2-carboxylate?
The InChIKey is VRLSNQLJHVXGNG-BIIVOSGPSA-N. The full InChI is InChI=1S/C10H15NO5S/c1-4-17-8-6(11-5(2)12)7(9(13)15-3)16-10(8)14/h6-8H,4H2,1-3H3,(H,11,12)/t6-,7-,8+/m0/s1.
What are the key properties of methyl (2S,3S,4R)-3-acetamido-4-ethylsulfanyl-5-oxooxolane-2-carboxylate?
methyl (2S,3S,4R)-3-acetamido-4-ethylsulfanyl-5-oxooxolane-2-carboxylate has a molecular weight of 261.30 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4R)-3-acetamido-4-ethylsulfanyl-5-oxooxolane-2-carboxylate is sourced from PubChem (CID 10611428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).