ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate

C9H17NO3S — CID 60637595

IUPACethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCSC
InChIInChI=1S/C9H17NO3S/c1-3-13-9(12)5-4-8(11)10-6-7-14-2/h3-7H2,1-2H3,(H,10,11)
InChIKeyYIHFARAQPSFUEG-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.81
Rot. Bonds7

About ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate

ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate (PubChem CID 60637595) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate
PubChem CID60637595
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Nameethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCSC
InChIInChI=1S/C9H17NO3S/c1-3-13-9(12)5-4-8(11)10-6-7-14-2/h3-7H2,1-2H3,(H,10,11)
InChIKeyYIHFARAQPSFUEG-UHFFFAOYSA-N
XLogP0.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate
CID 61149555
ethyl 4-oxo-4-(pent-3-ynylamino)butanoate
CID 104581218
ethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate
CID 115759444
ethyl 4-[2-(2-methylprop-2-enoylamino)ethylamino]-4-oxobutanoate
CID 138741807
ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate
CID 103528159
ethyl 4-[3-(diethylamino)propylamino]-4-oxobutanoate
CID 60638277
(2S)-2-[(4-ethoxy-4-oxobutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152551
ethyl 4-[2-[ethyl(propyl)amino]ethylamino]-4-oxobutanoate
CID 113247689
ethyl 5-(butanoylamino)pentanoate
CID 131842627
ethyl 4-(pentanoylamino)butanoate
CID 60654722
ethyl 4-oxo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]butanoate
CID 115583830
ethyl 4-[2-(2,2-difluoroethoxy)ethylamino]-4-oxobutanoate
CID 103082388

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate (CID 60637595) is ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate is CCOC(=O)CCC(=O)NCCSC.
What is the InChIKey of ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate?
The InChIKey is YIHFARAQPSFUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-3-13-9(12)5-4-8(11)10-6-7-14-2/h3-7H2,1-2H3,(H,10,11).
What are the key properties of ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate?
ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate has a molecular weight of 219.31 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate is sourced from PubChem (CID 60637595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).