ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate

C13H25NO3S — CID 63915893

IUPACethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate
SMILESCCNC(CSCCOC)(C(=O)OCC)C1CC1
InChIInChI=1S/C13H25NO3S/c1-4-14-13(11-6-7-11,12(15)17-5-2)10-18-9-8-16-3/h11,14H,4-10H2,1-3H3
InChIKeyQUTADKIBDSUFTH-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.69
Rot. Bonds10

About ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate

ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate (PubChem CID 63915893) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate
PubChem CID63915893
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Nameethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate
SMILESCCNC(CSCCOC)(C(=O)OCC)C1CC1
InChIInChI=1S/C13H25NO3S/c1-4-14-13(11-6-7-11,12(15)17-5-2)10-18-9-8-16-3/h11,14H,4-10H2,1-3H3
InChIKeyQUTADKIBDSUFTH-UHFFFAOYSA-N
XLogP1.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate
CID 114231914
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-[2-methoxyethyl(propan-2-yl)amino]propanoate
CID 82942442
methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate
CID 63921066
ethyl 2-cyclopropyl-2-(ethylamino)-3-[ethyl(1-methoxypropan-2-yl)amino]propanoate
CID 63910545
2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid
CID 63915892
2-cyclopropyl-3-(2-methoxyethylsulfanyl)-2-(propan-2-ylamino)propanamide
CID 63918417
ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate
CID 66128328
methyl 2-cyclopropyl-2-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoate
CID 66103421
ethyl 2-cyclopropyl-3-(3,3-dimethylbutoxy)-2-(ethylamino)propanoate
CID 66226799
methyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate
CID 114231919

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate?
The IUPAC name of ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate (CID 63915893) is ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate is CCNC(CSCCOC)(C(=O)OCC)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate?
The InChIKey is QUTADKIBDSUFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-4-14-13(11-6-7-11,12(15)17-5-2)10-18-9-8-16-3/h11,14H,4-10H2,1-3H3.
What are the key properties of ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate?
ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate has a molecular weight of 275.41 g/mol, XLogP of 1.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate is sourced from PubChem (CID 63915893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).