ethyl 3-(3-tert-butylsulfanylpropylamino)-3-oxopropanoate

C12H23NO3S — CID 86633578

IUPACethyl 3-(3-tert-butylsulfanylpropylamino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCCCSC(C)(C)C
InChIInChI=1S/C12H23NO3S/c1-5-16-11(15)9-10(14)13-7-6-8-17-12(2,3)4/h5-9H2,1-4H3,(H,13,14)
InChIKeyWLDKDTZTYDSXJL-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.98
Rot. Bonds7

About ethyl 3-(3-tert-butylsulfanylpropylamino)-3-oxopropanoate

ethyl 3-(3-tert-butylsulfanylpropylamino)-3-oxopropanoate (PubChem CID 86633578) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is ethyl 3-(3-tert-butylsulfanylpropylamino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(3-tert-butylsulfanylpropylamino)-3-oxopropanoate
PubChem CID86633578
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Nameethyl 3-(3-tert-butylsulfanylpropylamino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCCCSC(C)(C)C
InChIInChI=1S/C12H23NO3S/c1-5-16-11(15)9-10(14)13-7-6-8-17-12(2,3)4/h5-9H2,1-4H3,(H,13,14)
InChIKeyWLDKDTZTYDSXJL-UHFFFAOYSA-N
XLogP1.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-tert-butylsulfanylpropylamino)-3-oxopropanoate?
The IUPAC name of ethyl 3-(3-tert-butylsulfanylpropylamino)-3-oxopropanoate (CID 86633578) is ethyl 3-(3-tert-butylsulfanylpropylamino)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(3-tert-butylsulfanylpropylamino)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(3-tert-butylsulfanylpropylamino)-3-oxopropanoate is CCOC(=O)CC(=O)NCCCSC(C)(C)C.
What is the InChIKey of ethyl 3-(3-tert-butylsulfanylpropylamino)-3-oxopropanoate?
The InChIKey is WLDKDTZTYDSXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-5-16-11(15)9-10(14)13-7-6-8-17-12(2,3)4/h5-9H2,1-4H3,(H,13,14).
What are the key properties of ethyl 3-(3-tert-butylsulfanylpropylamino)-3-oxopropanoate?
ethyl 3-(3-tert-butylsulfanylpropylamino)-3-oxopropanoate has a molecular weight of 261.39 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-tert-butylsulfanylpropylamino)-3-oxopropanoate is sourced from PubChem (CID 86633578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).