methyl 3-[2-amino-5-(2-methylbutan-2-yl)cyclohexyl]sulfonylpropanoate

C15H29NO4S — CID 64674964

IUPACmethyl 3-[2-amino-5-(2-methylbutan-2-yl)cyclohexyl]sulfonylpropanoate
SMILESCCC(C)(C)C1CCC(N)C(S(=O)(=O)CCC(=O)OC)C1
InChIInChI=1S/C15H29NO4S/c1-5-15(2,3)11-6-7-12(16)13(10-11)21(18,19)9-8-14(17)20-4/h11-13H,5-10,16H2,1-4H3
InChIKeyYEJKRQFESHSPHQ-UHFFFAOYSA-N
MW319.47 g/mol
LogP1.90
Rot. Bonds6

About methyl 3-[2-amino-5-(2-methylbutan-2-yl)cyclohexyl]sulfonylpropanoate

methyl 3-[2-amino-5-(2-methylbutan-2-yl)cyclohexyl]sulfonylpropanoate (PubChem CID 64674964) has the molecular formula C15H29NO4S and a molecular weight of 319.47 g/mol. Its IUPAC name is methyl 3-[2-amino-5-(2-methylbutan-2-yl)cyclohexyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-amino-5-(2-methylbutan-2-yl)cyclohexyl]sulfonylpropanoate
PubChem CID64674964
Molecular FormulaC15H29NO4S
Molecular Weight319.47 g/mol
Exact Mass319.18
IUPAC Namemethyl 3-[2-amino-5-(2-methylbutan-2-yl)cyclohexyl]sulfonylpropanoate
SMILESCCC(C)(C)C1CCC(N)C(S(=O)(=O)CCC(=O)OC)C1
InChIInChI=1S/C15H29NO4S/c1-5-15(2,3)11-6-7-12(16)13(10-11)21(18,19)9-8-14(17)20-4/h11-13H,5-10,16H2,1-4H3
InChIKeyYEJKRQFESHSPHQ-UHFFFAOYSA-N
XLogP1.90
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 51.90
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-(2-methylbutan-2-yl)cyclohexyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[2-amino-5-(2-methylbutan-2-yl)cyclohexyl]sulfonylpropanoate (CID 64674964) is methyl 3-[2-amino-5-(2-methylbutan-2-yl)cyclohexyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[2-amino-5-(2-methylbutan-2-yl)cyclohexyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[2-amino-5-(2-methylbutan-2-yl)cyclohexyl]sulfonylpropanoate is CCC(C)(C)C1CCC(N)C(S(=O)(=O)CCC(=O)OC)C1.
What is the InChIKey of methyl 3-[2-amino-5-(2-methylbutan-2-yl)cyclohexyl]sulfonylpropanoate?
The InChIKey is YEJKRQFESHSPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4S/c1-5-15(2,3)11-6-7-12(16)13(10-11)21(18,19)9-8-14(17)20-4/h11-13H,5-10,16H2,1-4H3.
What are the key properties of methyl 3-[2-amino-5-(2-methylbutan-2-yl)cyclohexyl]sulfonylpropanoate?
methyl 3-[2-amino-5-(2-methylbutan-2-yl)cyclohexyl]sulfonylpropanoate has a molecular weight of 319.47 g/mol, XLogP of 1.90, 6 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-(2-methylbutan-2-yl)cyclohexyl]sulfonylpropanoate is sourced from PubChem (CID 64674964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).