ethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate

C10H19NO3S — CID 115759444

IUPACethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCC(C)SC
InChIInChI=1S/C10H19NO3S/c1-4-14-10(13)6-5-9(12)11-7-8(2)15-3/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyUHTIUAPFHGSCII-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.20
Rot. Bonds7

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

ethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate (PubChem CID 115759444) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is ethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate
PubChem CID115759444
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Nameethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCC(C)SC
InChIInChI=1S/C10H19NO3S/c1-4-14-10(13)6-5-9(12)11-7-8(2)15-3/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyUHTIUAPFHGSCII-UHFFFAOYSA-N
XLogP1.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-methoxypropylamino)-4-oxobutanoate
CID 102694605
ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate
CID 60637595
ethyl (3S)-3-methylsulfanylbutanoate
CID 76961471
ethyl 3-hydroxy-4-(2-methylsulfanylpropylamino)butanoate
CID 103265433
ethyl 4-[(2-methyl-3-piperidin-1-ylpropyl)amino]-4-oxobutanoate
CID 61243779
ethyl 4-(3-methylbutan-2-ylamino)-4-oxobutanoate
CID 60712403
ethyl 4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butanoate
CID 61149555
ethyl 4-[(1-amino-1-oxopropan-2-yl)amino]-4-oxobutanoate
CID 60698765
ethyl 4-[[(2R)-1-hydroxypropan-2-yl]amino]-4-oxobutanoate
CID 79030775
ethyl 3-[(5-amino-4-methylpentanoyl)amino]propanoate
CID 82011532
ethyl 4-[[2-(dimethylamino)-2-phenylethyl]amino]-4-oxobutanoate
CID 60638012
ethyl 4-(3-methylbut-2-enylamino)-4-oxobutanoate
CID 103528159

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate?
The IUPAC name of ethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate (CID 115759444) is ethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate is CCOC(=O)CCC(=O)NCC(C)SC.
What is the InChIKey of ethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate?
The InChIKey is UHTIUAPFHGSCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-4-14-10(13)6-5-9(12)11-7-8(2)15-3/h8H,4-7H2,1-3H3,(H,11,12).
What are the key properties of ethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate?
ethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate has a molecular weight of 233.33 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylsulfanylpropylamino)-4-oxobutanoate is sourced from PubChem (CID 115759444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).