methyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate

C9H15NO5S — CID 66115787

IUPACmethyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate
SMILESCOC(=O)NC(=O)CSCC(C)C(=O)OC
InChIInChI=1S/C9H15NO5S/c1-6(8(12)14-2)4-16-5-7(11)10-9(13)15-3/h6H,4-5H2,1-3H3,(H,10,11,13)
InChIKeyBYINIAXFHMDQAS-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.41
Rot. Bonds5

About methyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate

methyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate (PubChem CID 66115787) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is methyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate
PubChem CID66115787
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Namemethyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate
SMILESCOC(=O)NC(=O)CSCC(C)C(=O)OC
InChIInChI=1S/C9H15NO5S/c1-6(8(12)14-2)4-16-5-7(11)10-9(13)15-3/h6H,4-5H2,1-3H3,(H,10,11,13)
InChIKeyBYINIAXFHMDQAS-UHFFFAOYSA-N
XLogP0.41
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate (CID 66115787) is methyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate is COC(=O)NC(=O)CSCC(C)C(=O)OC.
What is the InChIKey of methyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate?
The InChIKey is BYINIAXFHMDQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-6(8(12)14-2)4-16-5-7(11)10-9(13)15-3/h6H,4-5H2,1-3H3,(H,10,11,13).
What are the key properties of methyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate?
methyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate has a molecular weight of 249.29 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 66115787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).