methyl 3-[2-(2-methylpropanoylamino)ethylsulfanyl]-3-oxopropanoate

C10H17NO4S — CID 129026237

IUPACmethyl 3-[2-(2-methylpropanoylamino)ethylsulfanyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)SCCNC(=O)C(C)C
InChIInChI=1S/C10H17NO4S/c1-7(2)10(14)11-4-5-16-9(13)6-8(12)15-3/h7H,4-6H2,1-3H3,(H,11,14)
InChIKeyLIUMNZUINBAGGA-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.58
Rot. Bonds6

About methyl 3-[2-(2-methylpropanoylamino)ethylsulfanyl]-3-oxopropanoate

methyl 3-[2-(2-methylpropanoylamino)ethylsulfanyl]-3-oxopropanoate (PubChem CID 129026237) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is methyl 3-[2-(2-methylpropanoylamino)ethylsulfanyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methylpropanoylamino)ethylsulfanyl]-3-oxopropanoate
PubChem CID129026237
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Namemethyl 3-[2-(2-methylpropanoylamino)ethylsulfanyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)SCCNC(=O)C(C)C
InChIInChI=1S/C10H17NO4S/c1-7(2)10(14)11-4-5-16-9(13)6-8(12)15-3/h7H,4-6H2,1-3H3,(H,11,14)
InChIKeyLIUMNZUINBAGGA-UHFFFAOYSA-N
XLogP0.58
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methylpropanoylamino)ethylsulfanyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[2-(2-methylpropanoylamino)ethylsulfanyl]-3-oxopropanoate (CID 129026237) is methyl 3-[2-(2-methylpropanoylamino)ethylsulfanyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[2-(2-methylpropanoylamino)ethylsulfanyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[2-(2-methylpropanoylamino)ethylsulfanyl]-3-oxopropanoate is COC(=O)CC(=O)SCCNC(=O)C(C)C.
What is the InChIKey of methyl 3-[2-(2-methylpropanoylamino)ethylsulfanyl]-3-oxopropanoate?
The InChIKey is LIUMNZUINBAGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-7(2)10(14)11-4-5-16-9(13)6-8(12)15-3/h7H,4-6H2,1-3H3,(H,11,14).
What are the key properties of methyl 3-[2-(2-methylpropanoylamino)ethylsulfanyl]-3-oxopropanoate?
methyl 3-[2-(2-methylpropanoylamino)ethylsulfanyl]-3-oxopropanoate has a molecular weight of 247.32 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methylpropanoylamino)ethylsulfanyl]-3-oxopropanoate is sourced from PubChem (CID 129026237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).