ethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate

C13H25NO2S — CID 107755529

IUPACethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate
SMILESCCCCCSCC(NC1CC1)C(=O)OCC
InChIInChI=1S/C13H25NO2S/c1-3-5-6-9-17-10-12(13(15)16-4-2)14-11-7-8-11/h11-12,14H,3-10H2,1-2H3
InChIKeyJXNKQGQRPLRUCA-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.59
Rot. Bonds10

About ethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate

ethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate (PubChem CID 107755529) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate
PubChem CID107755529
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Nameethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate
SMILESCCCCCSCC(NC1CC1)C(=O)OCC
InChIInChI=1S/C13H25NO2S/c1-3-5-6-9-17-10-12(13(15)16-4-2)14-11-7-8-11/h11-12,14H,3-10H2,1-2H3
InChIKeyJXNKQGQRPLRUCA-UHFFFAOYSA-N
XLogP2.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.59
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 3-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)propanoate
CID 63120131
ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182
ethyl 3-pentylsulfanyl-2-(propylamino)propanoate
CID 107755402
ethyl 2-(cyclopropylamino)-4-ethylsulfanylbutanoate
CID 63035698
ethyl 2-(cyclopropylamino)-4-methylsulfanylbutanoate
CID 60812555
ethyl 2-(cyclohexylamino)nonanoate
CID 63524115
methyl 3-decylsulfanyl-2-methylpropanoate
CID 66112872
ethyl (2R)-2-amino-3-pentylsulfanylpropanoate
CID 57063851
ethyl 4-[butyl(methyl)amino]-2-(cyclopropylamino)butanoate
CID 55145440
ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate
CID 107755513
2-(cyclopropylamino)heptanoic acid
CID 43754511
ethyl 2-(cyclopropylamino)-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 104603828

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate (CID 107755529) is ethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate is CCCCCSCC(NC1CC1)C(=O)OCC.
What is the InChIKey of ethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate?
The InChIKey is JXNKQGQRPLRUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-3-5-6-9-17-10-12(13(15)16-4-2)14-11-7-8-11/h11-12,14H,3-10H2,1-2H3.
What are the key properties of ethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate?
ethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate has a molecular weight of 259.41 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylamino)-3-pentylsulfanylpropanoate is sourced from PubChem (CID 107755529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).