methyl 2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylpropanoate

C12H20N2O6S — CID 134688967

IUPACmethyl 2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylpropanoate
SMILESCOC(=O)C(CSCC(NC(C)=O)C(=O)OC)NC(C)=O
InChIInChI=1S/C12H20N2O6S/c1-7(15)13-9(11(17)19-3)5-21-6-10(12(18)20-4)14-8(2)16/h9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)
InChIKeyLPAABSLRUNLGNS-UHFFFAOYSA-N
MW320.37 g/mol
LogP-0.93
Rot. Bonds8

About methyl 2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylpropanoate

methyl 2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylpropanoate (PubChem CID 134688967) has the molecular formula C12H20N2O6S and a molecular weight of 320.37 g/mol. Its IUPAC name is methyl 2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylpropanoate
PubChem CID134688967
Molecular FormulaC12H20N2O6S
Molecular Weight320.37 g/mol
Exact Mass320.10
IUPAC Namemethyl 2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylpropanoate
SMILESCOC(=O)C(CSCC(NC(C)=O)C(=O)OC)NC(C)=O
InChIInChI=1S/C12H20N2O6S/c1-7(15)13-9(11(17)19-3)5-21-6-10(12(18)20-4)14-8(2)16/h9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16)
InChIKeyLPAABSLRUNLGNS-UHFFFAOYSA-N
XLogP-0.93
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylpropanoate?
The IUPAC name of methyl 2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylpropanoate (CID 134688967) is methyl 2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylpropanoate is COC(=O)C(CSCC(NC(C)=O)C(=O)OC)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylpropanoate?
The InChIKey is LPAABSLRUNLGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6S/c1-7(15)13-9(11(17)19-3)5-21-6-10(12(18)20-4)14-8(2)16/h9-10H,5-6H2,1-4H3,(H,13,15)(H,14,16).
What are the key properties of methyl 2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylpropanoate?
methyl 2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylpropanoate has a molecular weight of 320.37 g/mol, XLogP of -0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanylpropanoate is sourced from PubChem (CID 134688967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).