ethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate

C14H27NO2S — CID 64749495

IUPACethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate
SMILESCCOC(=O)C(N)CCSC1CCC(CC)CC1
InChIInChI=1S/C14H27NO2S/c1-3-11-5-7-12(8-6-11)18-10-9-13(15)14(16)17-4-2/h11-13H,3-10,15H2,1-2H3
InChIKeyHKYPZQWZFMHUCK-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.97
Rot. Bonds7

About ethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate

ethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate (PubChem CID 64749495) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate
PubChem CID64749495
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Nameethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate
SMILESCCOC(=O)C(N)CCSC1CCC(CC)CC1
InChIInChI=1S/C14H27NO2S/c1-3-11-5-7-12(8-6-11)18-10-9-13(15)14(16)17-4-2/h11-13H,3-10,15H2,1-2H3
InChIKeyHKYPZQWZFMHUCK-UHFFFAOYSA-N
XLogP2.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate?
The IUPAC name of ethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate (CID 64749495) is ethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate is CCOC(=O)C(N)CCSC1CCC(CC)CC1.
What is the InChIKey of ethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate?
The InChIKey is HKYPZQWZFMHUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-3-11-5-7-12(8-6-11)18-10-9-13(15)14(16)17-4-2/h11-13H,3-10,15H2,1-2H3.
What are the key properties of ethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate?
ethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate has a molecular weight of 273.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate is sourced from PubChem (CID 64749495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).