ethyl 2-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate

C14H25NO3S — CID 86921489

IUPACethyl 2-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC(C(=O)NC1CCCC1)C(C)C
InChIInChI=1S/C14H25NO3S/c1-4-18-12(16)9-19-13(10(2)3)14(17)15-11-7-5-6-8-11/h10-11,13H,4-9H2,1-3H3,(H,15,17)
InChIKeyARJMNNZPCNEJHL-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.37
Rot. Bonds7

About ethyl 2-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate

ethyl 2-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate (PubChem CID 86921489) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is ethyl 2-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate
PubChem CID86921489
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Nameethyl 2-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC(C(=O)NC1CCCC1)C(C)C
InChIInChI=1S/C14H25NO3S/c1-4-18-12(16)9-19-13(10(2)3)14(17)15-11-7-5-6-8-11/h10-11,13H,4-9H2,1-3H3,(H,15,17)
InChIKeyARJMNNZPCNEJHL-UHFFFAOYSA-N
XLogP2.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate (CID 86921489) is ethyl 2-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate is CCOC(=O)CSC(C(=O)NC1CCCC1)C(C)C.
What is the InChIKey of ethyl 2-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate?
The InChIKey is ARJMNNZPCNEJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-4-18-12(16)9-19-13(10(2)3)14(17)15-11-7-5-6-8-11/h10-11,13H,4-9H2,1-3H3,(H,15,17).
What are the key properties of ethyl 2-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate?
ethyl 2-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate has a molecular weight of 287.43 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]sulfanylacetate is sourced from PubChem (CID 86921489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).