ethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate

C11H19NO4S — CID 90463859

IUPACethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate
SMILESCCNC(=O)CCC(=O)SCCC(=O)OCC
InChIInChI=1S/C11H19NO4S/c1-3-12-9(13)5-6-11(15)17-8-7-10(14)16-4-2/h3-8H2,1-2H3,(H,12,13)
InChIKeyVCRLSMQRCNRBHF-UHFFFAOYSA-N
MW261.34 g/mol
LogP1.12
Rot. Bonds8

About ethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate

ethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate (PubChem CID 90463859) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is ethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate
PubChem CID90463859
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Nameethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate
SMILESCCNC(=O)CCC(=O)SCCC(=O)OCC
InChIInChI=1S/C11H19NO4S/c1-3-12-9(13)5-6-11(15)17-8-7-10(14)16-4-2/h3-8H2,1-2H3,(H,12,13)
InChIKeyVCRLSMQRCNRBHF-UHFFFAOYSA-N
XLogP1.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate?
The IUPAC name of ethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate (CID 90463859) is ethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate?
The canonical SMILES for ethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate is CCNC(=O)CCC(=O)SCCC(=O)OCC.
What is the InChIKey of ethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate?
The InChIKey is VCRLSMQRCNRBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-3-12-9(13)5-6-11(15)17-8-7-10(14)16-4-2/h3-8H2,1-2H3,(H,12,13).
What are the key properties of ethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate?
ethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate has a molecular weight of 261.34 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate is sourced from PubChem (CID 90463859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).