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

C12H22N2O3S — CID 114231919

IUPACmethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate
SMILESCCNC(CSCC(=O)NC)(C(=O)OC)C1CC1
InChIInChI=1S/C12H22N2O3S/c1-4-14-12(9-5-6-9,11(16)17-3)8-18-7-10(15)13-2/h9,14H,4-8H2,1-3H3,(H,13,15)
InChIKeyWASSPDASGZHSLK-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.40
Rot. Bonds8

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

methyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 114231919) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate
PubChem CID114231919
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Namemethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate
SMILESCCNC(CSCC(=O)NC)(C(=O)OC)C1CC1
InChIInChI=1S/C12H22N2O3S/c1-4-14-12(9-5-6-9,11(16)17-3)8-18-7-10(15)13-2/h9,14H,4-8H2,1-3H3,(H,13,15)
InChIKeyWASSPDASGZHSLK-UHFFFAOYSA-N
XLogP0.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate
CID 114231914
methyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate
CID 66103421
methyl 2-cyclopropyl-3-ethylsulfanyl-2-(methylamino)propanoate
CID 63915905
methyl 2-cyclopropyl-3-(dimethylamino)-2-(ethylamino)propanoate
CID 63906010
ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate
CID 63915893
methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate
CID 63917639
methyl 3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(methylamino)propanoate
CID 63921449
methyl 2-cyclopropyl-2-(ethylamino)-3-(2-methylpropoxy)propanoate
CID 63921337
methyl 2-cyclopropyl-2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropanoate
CID 63919683
methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate
CID 63921066
2-cyclopropyl-3-(3,4-dimethoxypyrrolidin-1-yl)-2-(ethylamino)propanoic acid
CID 103538194
methyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate
CID 63919881

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate (CID 114231919) is methyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate is CCNC(CSCC(=O)NC)(C(=O)OC)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is WASSPDASGZHSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-4-14-12(9-5-6-9,11(16)17-3)8-18-7-10(15)13-2/h9,14H,4-8H2,1-3H3,(H,13,15).
What are the key properties of methyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate?
methyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 274.39 g/mol, XLogP of 0.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 114231919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).