(3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate

C12H23NO4S — CID 61304500

IUPAC(3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate
SMILESCC1CCCC(OC(=O)C(N)CCS(C)(=O)=O)C1
InChIInChI=1S/C12H23NO4S/c1-9-4-3-5-10(8-9)17-12(14)11(13)6-7-18(2,15)16/h9-11H,3-8,13H2,1-2H3
InChIKeyHHGTVDMVVZUAGW-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.87
Rot. Bonds5

About (3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate

(3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate (PubChem CID 61304500) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate
PubChem CID61304500
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name(3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate
SMILESCC1CCCC(OC(=O)C(N)CCS(C)(=O)=O)C1
InChIInChI=1S/C12H23NO4S/c1-9-4-3-5-10(8-9)17-12(14)11(13)6-7-18(2,15)16/h9-11H,3-8,13H2,1-2H3
InChIKeyHHGTVDMVVZUAGW-UHFFFAOYSA-N
XLogP0.87
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate?
The IUPAC name of (3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate (CID 61304500) is (3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate.
What is the SMILES notation for (3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate?
The canonical SMILES for (3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate is CC1CCCC(OC(=O)C(N)CCS(C)(=O)=O)C1.
What is the InChIKey of (3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate?
The InChIKey is HHGTVDMVVZUAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-9-4-3-5-10(8-9)17-12(14)11(13)6-7-18(2,15)16/h9-11H,3-8,13H2,1-2H3.
What are the key properties of (3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate?
(3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate has a molecular weight of 277.39 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2-amino-4-methylsulfonylbutanoate is sourced from PubChem (CID 61304500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).