methyl 3-(2-amino-5-propan-2-ylcyclohexyl)sulfonylpropanoate

C13H25NO4S — CID 64673773

IUPACmethyl 3-(2-amino-5-propan-2-ylcyclohexyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C1CC(C(C)C)CCC1N
InChIInChI=1S/C13H25NO4S/c1-9(2)10-4-5-11(14)12(8-10)19(16,17)7-6-13(15)18-3/h9-12H,4-8,14H2,1-3H3
InChIKeyJFKIJENPZNFWQT-UHFFFAOYSA-N
MW291.41 g/mol
LogP1.12
Rot. Bonds5

About methyl 3-(2-amino-5-propan-2-ylcyclohexyl)sulfonylpropanoate

methyl 3-(2-amino-5-propan-2-ylcyclohexyl)sulfonylpropanoate (PubChem CID 64673773) has the molecular formula C13H25NO4S and a molecular weight of 291.41 g/mol. Its IUPAC name is methyl 3-(2-amino-5-propan-2-ylcyclohexyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-5-propan-2-ylcyclohexyl)sulfonylpropanoate
PubChem CID64673773
Molecular FormulaC13H25NO4S
Molecular Weight291.41 g/mol
Exact Mass291.15
IUPAC Namemethyl 3-(2-amino-5-propan-2-ylcyclohexyl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C1CC(C(C)C)CCC1N
InChIInChI=1S/C13H25NO4S/c1-9(2)10-4-5-11(14)12(8-10)19(16,17)7-6-13(15)18-3/h9-12H,4-8,14H2,1-3H3
InChIKeyJFKIJENPZNFWQT-UHFFFAOYSA-N
XLogP1.12
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 51.12
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-propan-2-ylcyclohexyl)sulfonylpropanoate?
The IUPAC name of methyl 3-(2-amino-5-propan-2-ylcyclohexyl)sulfonylpropanoate (CID 64673773) is methyl 3-(2-amino-5-propan-2-ylcyclohexyl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(2-amino-5-propan-2-ylcyclohexyl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(2-amino-5-propan-2-ylcyclohexyl)sulfonylpropanoate is COC(=O)CCS(=O)(=O)C1CC(C(C)C)CCC1N.
What is the InChIKey of methyl 3-(2-amino-5-propan-2-ylcyclohexyl)sulfonylpropanoate?
The InChIKey is JFKIJENPZNFWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S/c1-9(2)10-4-5-11(14)12(8-10)19(16,17)7-6-13(15)18-3/h9-12H,4-8,14H2,1-3H3.
What are the key properties of methyl 3-(2-amino-5-propan-2-ylcyclohexyl)sulfonylpropanoate?
methyl 3-(2-amino-5-propan-2-ylcyclohexyl)sulfonylpropanoate has a molecular weight of 291.41 g/mol, XLogP of 1.12, 5 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-propan-2-ylcyclohexyl)sulfonylpropanoate is sourced from PubChem (CID 64673773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).