ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate

C13H24N2O3S — CID 114231914

IUPACethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate
SMILESCCNC(CSCC(=O)NC)(C(=O)OCC)C1CC1
InChIInChI=1S/C13H24N2O3S/c1-4-15-13(10-6-7-10,12(17)18-5-2)9-19-8-11(16)14-3/h10,15H,4-9H2,1-3H3,(H,14,16)
InChIKeyQYVMBQBOKRUICR-UHFFFAOYSA-N
MW288.41 g/mol
LogP0.79
Rot. Bonds9

About ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate

ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 114231914) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate
PubChem CID114231914
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Nameethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate
SMILESCCNC(CSCC(=O)NC)(C(=O)OCC)C1CC1
InChIInChI=1S/C13H24N2O3S/c1-4-15-13(10-6-7-10,12(17)18-5-2)9-19-8-11(16)14-3/h10,15H,4-9H2,1-3H3,(H,14,16)
InChIKeyQYVMBQBOKRUICR-UHFFFAOYSA-N
XLogP0.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate
CID 114231919
ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate
CID 63915893
ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(ethylamino)propanoate
CID 63920437
ethyl 2-cyclopropyl-2-(ethylamino)-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 63921714
ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-ethylpiperazin-1-yl)propanoate
CID 63905558
ethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate
CID 63907858
ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpiperazin-1-yl)propanoate
CID 63907855
ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate
CID 63921422
ethyl 2-cyclopropyl-2-(ethylamino)-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanoate
CID 63916704
ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate
CID 66128328
ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpyrimidin-2-yl)sulfanylpropanoate
CID 63919464
methyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate
CID 66103421

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate (CID 114231914) is ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate is CCNC(CSCC(=O)NC)(C(=O)OCC)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is QYVMBQBOKRUICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-4-15-13(10-6-7-10,12(17)18-5-2)9-19-8-11(16)14-3/h10,15H,4-9H2,1-3H3,(H,14,16).
What are the key properties of ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate?
ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 288.41 g/mol, XLogP of 0.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 114231914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).