methyl 3-[(3-methoxy-3-oxopropyl)-sulfanylamino]propanoate

C8H15NO4S — CID 158912062

IUPACmethyl 3-[(3-methoxy-3-oxopropyl)-sulfanylamino]propanoate
SMILESCOC(=O)CCN(S)CCC(=O)OC
InChIInChI=1S/C8H15NO4S/c1-12-7(10)3-5-9(14)6-4-8(11)13-2/h14H,3-6H2,1-2H3
InChIKeyJGTRIILMPGUTJD-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.26
Rot. Bonds6

About methyl 3-[(3-methoxy-3-oxopropyl)-sulfanylamino]propanoate

methyl 3-[(3-methoxy-3-oxopropyl)-sulfanylamino]propanoate (PubChem CID 158912062) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 3-[(3-methoxy-3-oxopropyl)-sulfanylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-methoxy-3-oxopropyl)-sulfanylamino]propanoate
PubChem CID158912062
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Namemethyl 3-[(3-methoxy-3-oxopropyl)-sulfanylamino]propanoate
SMILESCOC(=O)CCN(S)CCC(=O)OC
InChIInChI=1S/C8H15NO4S/c1-12-7(10)3-5-9(14)6-4-8(11)13-2/h14H,3-6H2,1-2H3
InChIKeyJGTRIILMPGUTJD-UHFFFAOYSA-N
XLogP0.26
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methoxy-3-oxopropyl)-sulfanylamino]propanoate?
The IUPAC name of methyl 3-[(3-methoxy-3-oxopropyl)-sulfanylamino]propanoate (CID 158912062) is methyl 3-[(3-methoxy-3-oxopropyl)-sulfanylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-methoxy-3-oxopropyl)-sulfanylamino]propanoate?
The canonical SMILES for methyl 3-[(3-methoxy-3-oxopropyl)-sulfanylamino]propanoate is COC(=O)CCN(S)CCC(=O)OC.
What is the InChIKey of methyl 3-[(3-methoxy-3-oxopropyl)-sulfanylamino]propanoate?
The InChIKey is JGTRIILMPGUTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-12-7(10)3-5-9(14)6-4-8(11)13-2/h14H,3-6H2,1-2H3.
What are the key properties of methyl 3-[(3-methoxy-3-oxopropyl)-sulfanylamino]propanoate?
methyl 3-[(3-methoxy-3-oxopropyl)-sulfanylamino]propanoate has a molecular weight of 221.28 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methoxy-3-oxopropyl)-sulfanylamino]propanoate is sourced from PubChem (CID 158912062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).