ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate

C17H29NO2S — CID 63920831

IUPACethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate
SMILESCCOC(=O)C(CSC1CCCCC1)(NC1CC1)C1CC1
InChIInChI=1S/C17H29NO2S/c1-2-20-16(19)17(13-8-9-13,18-14-10-11-14)12-21-15-6-4-3-5-7-15/h13-15,18H,2-12H2,1H3
InChIKeyVUIIPNUBRAWUQR-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.52
Rot. Bonds8

About ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate

ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate (PubChem CID 63920831) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate
PubChem CID63920831
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Nameethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate
SMILESCCOC(=O)C(CSC1CCCCC1)(NC1CC1)C1CC1
InChIInChI=1S/C17H29NO2S/c1-2-20-16(19)17(13-8-9-13,18-14-10-11-14)12-21-15-6-4-3-5-7-15/h13-15,18H,2-12H2,1H3
InChIKeyVUIIPNUBRAWUQR-UHFFFAOYSA-N
XLogP3.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(ethylamino)propanoate
CID 63920437
ethyl 2-amino-3-cyclohexylsulfanyl-2-cyclopropylpropanoate
CID 63920634
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate
CID 79670094
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate
CID 79327118
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate
CID 63915943
ethyl 3-[cyclobutylmethyl(methyl)amino]-2-cyclopropyl-2-(cyclopropylamino)propanoate
CID 63927639
2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanamide
CID 63921241
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3,4-dimethylpyrrolidin-1-yl)propanoate
CID 79177875
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-[cyclopropyl(ethyl)amino]propanoate
CID 63911878
methyl 3-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylpropanoate
CID 63115951
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 63917079
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,5-dioxopyrrolidin-1-yl)propanoate
CID 63919318

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate?
The IUPAC name of ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate (CID 63920831) is ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate.
What is the SMILES notation for ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate?
The canonical SMILES for ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate is CCOC(=O)C(CSC1CCCCC1)(NC1CC1)C1CC1.
What is the InChIKey of ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate?
The InChIKey is VUIIPNUBRAWUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-2-20-16(19)17(13-8-9-13,18-14-10-11-14)12-21-15-6-4-3-5-7-15/h13-15,18H,2-12H2,1H3.
What are the key properties of ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate?
ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate has a molecular weight of 311.49 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexylsulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanoate is sourced from PubChem (CID 63920831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).