ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate

C11H21NO2S — CID 63035698

IUPACethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate
SMILESCCOC(=O)C(CCSCC)NC1CC1
InChIInChI=1S/C11H21NO2S/c1-3-14-11(13)10(7-8-15-4-2)12-9-5-6-9/h9-10,12H,3-8H2,1-2H3
InChIKeyMGIGITPHOQREPF-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.81
Rot. Bonds8

About ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate

ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate (PubChem CID 63035698) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate
PubChem CID63035698
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Nameethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate
SMILESCCOC(=O)C(CCSCC)NC1CC1
InChIInChI=1S/C11H21NO2S/c1-3-14-11(13)10(7-8-15-4-2)12-9-5-6-9/h9-10,12H,3-8H2,1-2H3
InChIKeyMGIGITPHOQREPF-UHFFFAOYSA-N
XLogP1.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(cyclopropylamino)-4-methylsulfanylbutanoate
CID 60812555
ethyl (2S)-2-(ethylamino)-4-ethylsulfanylbutanoate
CID 151544436
ethyl 2-(cyclopropylamino)-4-(furan-2-ylmethylsulfanyl)butanoate
CID 63033737
ethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate
CID 107755529
2-(cyclohexylamino)-4-ethylsulfanylbutanoic acid
CID 116504388
methyl 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)butanoate
CID 66125970
ethyl 2-(cyclopropylamino)-4-pyridin-2-ylsulfanylbutanoate
CID 55142632
methyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate
CID 55261700
ethyl 4-[butyl(methyl)amino]-2-(cyclopropylamino)butanoate
CID 55145440
ethyl 2-(cyclopropylamino)-4-[methyl(pentan-3-yl)amino]butanoate
CID 63028837
ethyl 3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)propanoate
CID 63120131
ethyl 2-(cyclopropylamino)-4-(4-methylpyrimidin-2-yl)sulfanylbutanoate
CID 63034367

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate (CID 63035698) is ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate is CCOC(=O)C(CCSCC)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate?
The InChIKey is MGIGITPHOQREPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-3-14-11(13)10(7-8-15-4-2)12-9-5-6-9/h9-10,12H,3-8H2,1-2H3.
What are the key properties of ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate?
ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate has a molecular weight of 231.36 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate is sourced from PubChem (CID 63035698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).