methyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate

C9H15NO3S — CID 78842715

IUPACmethyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)C(C)SCC(=O)NC1CC1
InChIInChI=1S/C9H15NO3S/c1-6(9(12)13-2)14-5-8(11)10-7-3-4-7/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyLYNKRUMIYCLWFJ-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.56
Rot. Bonds5

About methyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate

methyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 78842715) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is methyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate
PubChem CID78842715
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Namemethyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)C(C)SCC(=O)NC1CC1
InChIInChI=1S/C9H15NO3S/c1-6(9(12)13-2)14-5-8(11)10-7-3-4-7/h6-7H,3-5H2,1-2H3,(H,10,11)
InChIKeyLYNKRUMIYCLWFJ-UHFFFAOYSA-N
XLogP0.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-aminobutylsulfanyl)-N-cyclopropylacetamide
CID 66234862
methyl 2-bromo-3-[[2-(cyclopropylamino)-2-oxoethyl]amino]propanoate
CID 103239136
2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 17408045
(2R)-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 40714205
methyl 3-[2-(cyclopropylamino)-2-oxoethyl]sulfonyl-2-methylbutanoate
CID 114232365
methyl 3-[3-(cyclopropylamino)-3-oxopropyl]sulfanylbutanoate
CID 66114616
2-[2-[(4-aminocyclohexyl)amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119478913
2-(3-amino-2-methylpropyl)sulfanyl-N-(4-methylcyclohexyl)acetamide
CID 66225184
methyl 2-[[2-(cyclohexylamino)-2-oxoethyl]amino]propanoate
CID 60691118
2-(3-methylbutylsulfanyl)-N-piperidin-4-ylacetamide
CID 119389143
2-[1-(cyclohexylamino)-1-oxopropan-2-yl]sulfanylacetic acid
CID 43082977
(2R)-2-[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 39968398

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate (CID 78842715) is methyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate is COC(=O)C(C)SCC(=O)NC1CC1.
What is the InChIKey of methyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is LYNKRUMIYCLWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-6(9(12)13-2)14-5-8(11)10-7-3-4-7/h6-7H,3-5H2,1-2H3,(H,10,11).
What are the key properties of methyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate?
methyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 217.29 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(cyclopropylamino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 78842715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).