methyl 3-(2-amino-5-tert-butylcyclohexyl)sulfonylpropanoate

C14H27NO4S — CID 64674958

IUPACmethyl 3-(2-amino-5-tert-butylcyclohexyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C1CC(C(C)(C)C)CCC1N
InChIInChI=1S/C14H27NO4S/c1-14(2,3)10-5-6-11(15)12(9-10)20(17,18)8-7-13(16)19-4/h10-12H,5-9,15H2,1-4H3
InChIKeyOVNQEVQDUSZELZ-UHFFFAOYSA-N
MW305.44 g/mol
LogP1.51
Rot. Bonds4

About methyl 3-(2-amino-5-tert-butylcyclohexyl)sulfonylpropanoate

methyl 3-(2-amino-5-tert-butylcyclohexyl)sulfonylpropanoate (PubChem CID 64674958) has the molecular formula C14H27NO4S and a molecular weight of 305.44 g/mol. Its IUPAC name is methyl 3-(2-amino-5-tert-butylcyclohexyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-5-tert-butylcyclohexyl)sulfonylpropanoate
PubChem CID64674958
Molecular FormulaC14H27NO4S
Molecular Weight305.44 g/mol
Exact Mass305.17
IUPAC Namemethyl 3-(2-amino-5-tert-butylcyclohexyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C1CC(C(C)(C)C)CCC1N
InChIInChI=1S/C14H27NO4S/c1-14(2,3)10-5-6-11(15)12(9-10)20(17,18)8-7-13(16)19-4/h10-12H,5-9,15H2,1-4H3
InChIKeyOVNQEVQDUSZELZ-UHFFFAOYSA-N
XLogP1.51
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-5-tert-butylcyclohexyl)sulfonylpropanoate?
The IUPAC name of methyl 3-(2-amino-5-tert-butylcyclohexyl)sulfonylpropanoate (CID 64674958) is methyl 3-(2-amino-5-tert-butylcyclohexyl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(2-amino-5-tert-butylcyclohexyl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(2-amino-5-tert-butylcyclohexyl)sulfonylpropanoate is COC(=O)CCS(=O)(=O)C1CC(C(C)(C)C)CCC1N.
What is the InChIKey of methyl 3-(2-amino-5-tert-butylcyclohexyl)sulfonylpropanoate?
The InChIKey is OVNQEVQDUSZELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4S/c1-14(2,3)10-5-6-11(15)12(9-10)20(17,18)8-7-13(16)19-4/h10-12H,5-9,15H2,1-4H3.
What are the key properties of methyl 3-(2-amino-5-tert-butylcyclohexyl)sulfonylpropanoate?
methyl 3-(2-amino-5-tert-butylcyclohexyl)sulfonylpropanoate has a molecular weight of 305.44 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-5-tert-butylcyclohexyl)sulfonylpropanoate is sourced from PubChem (CID 64674958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).