methyl 3,4-dioxo-4-[1-(propanoylamino)propan-2-ylsulfanyl]butanoate

C11H17NO5S — CID 129026428

IUPACmethyl 3,4-dioxo-4-[1-(propanoylamino)propan-2-ylsulfanyl]butanoate
SMILESCCC(=O)NCC(C)SC(=O)C(=O)CC(=O)OC
InChIInChI=1S/C11H17NO5S/c1-4-9(14)12-6-7(2)18-11(16)8(13)5-10(15)17-3/h7H,4-6H2,1-3H3,(H,12,14)
InChIKeyMQVXWHWCMPNWEE-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.29
Rot. Bonds7

About methyl 3,4-dioxo-4-[1-(propanoylamino)propan-2-ylsulfanyl]butanoate

methyl 3,4-dioxo-4-[1-(propanoylamino)propan-2-ylsulfanyl]butanoate (PubChem CID 129026428) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is methyl 3,4-dioxo-4-[1-(propanoylamino)propan-2-ylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3,4-dioxo-4-[1-(propanoylamino)propan-2-ylsulfanyl]butanoate
PubChem CID129026428
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Namemethyl 3,4-dioxo-4-[1-(propanoylamino)propan-2-ylsulfanyl]butanoate
SMILESCCC(=O)NCC(C)SC(=O)C(=O)CC(=O)OC
InChIInChI=1S/C11H17NO5S/c1-4-9(14)12-6-7(2)18-11(16)8(13)5-10(15)17-3/h7H,4-6H2,1-3H3,(H,12,14)
InChIKeyMQVXWHWCMPNWEE-UHFFFAOYSA-N
XLogP0.29
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dioxo-4-[1-(propanoylamino)propan-2-ylsulfanyl]butanoate?
The IUPAC name of methyl 3,4-dioxo-4-[1-(propanoylamino)propan-2-ylsulfanyl]butanoate (CID 129026428) is methyl 3,4-dioxo-4-[1-(propanoylamino)propan-2-ylsulfanyl]butanoate.
What is the SMILES notation for methyl 3,4-dioxo-4-[1-(propanoylamino)propan-2-ylsulfanyl]butanoate?
The canonical SMILES for methyl 3,4-dioxo-4-[1-(propanoylamino)propan-2-ylsulfanyl]butanoate is CCC(=O)NCC(C)SC(=O)C(=O)CC(=O)OC.
What is the InChIKey of methyl 3,4-dioxo-4-[1-(propanoylamino)propan-2-ylsulfanyl]butanoate?
The InChIKey is MQVXWHWCMPNWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-4-9(14)12-6-7(2)18-11(16)8(13)5-10(15)17-3/h7H,4-6H2,1-3H3,(H,12,14).
What are the key properties of methyl 3,4-dioxo-4-[1-(propanoylamino)propan-2-ylsulfanyl]butanoate?
methyl 3,4-dioxo-4-[1-(propanoylamino)propan-2-ylsulfanyl]butanoate has a molecular weight of 275.33 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dioxo-4-[1-(propanoylamino)propan-2-ylsulfanyl]butanoate is sourced from PubChem (CID 129026428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).