ethyl 4-amino-2-methyl-2-methylsulfonylbutanoate;hydrochloride

C8H18ClNO4S — CID 129217874

IUPACethyl 4-amino-2-methyl-2-methylsulfonylbutanoate;hydrochloride
SMILESCCOC(=O)C(C)(CCN)S(C)(=O)=O.Cl
InChIInChI=1S/C8H17NO4S.ClH/c1-4-13-7(10)8(2,5-6-9)14(3,11)12;/h4-6,9H2,1-3H3;1H
InChIKeyWKEJLWTXQCEZHQ-UHFFFAOYSA-N
MW259.75 g/mol
LogP0.12
Rot. Bonds5

About ethyl 4-amino-2-methyl-2-methylsulfonylbutanoate;hydrochloride

ethyl 4-amino-2-methyl-2-methylsulfonylbutanoate;hydrochloride (PubChem CID 129217874) has the molecular formula C8H18ClNO4S and a molecular weight of 259.75 g/mol. Its IUPAC name is ethyl 4-amino-2-methyl-2-methylsulfonylbutanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-amino-2-methyl-2-methylsulfonylbutanoate;hydrochloride
PubChem CID129217874
Molecular FormulaC8H18ClNO4S
Molecular Weight259.75 g/mol
Exact Mass259.06
IUPAC Nameethyl 4-amino-2-methyl-2-methylsulfonylbutanoate;hydrochloride
SMILESCCOC(=O)C(C)(CCN)S(C)(=O)=O.Cl
InChIInChI=1S/C8H17NO4S.ClH/c1-4-13-7(10)8(2,5-6-9)14(3,11)12;/h4-6,9H2,1-3H3;1H
InChIKeyWKEJLWTXQCEZHQ-UHFFFAOYSA-N
XLogP0.12
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-methyl-2-methylsulfonylbutanoate;hydrochloride?
The IUPAC name of ethyl 4-amino-2-methyl-2-methylsulfonylbutanoate;hydrochloride (CID 129217874) is ethyl 4-amino-2-methyl-2-methylsulfonylbutanoate;hydrochloride.
What is the SMILES notation for ethyl 4-amino-2-methyl-2-methylsulfonylbutanoate;hydrochloride?
The canonical SMILES for ethyl 4-amino-2-methyl-2-methylsulfonylbutanoate;hydrochloride is CCOC(=O)C(C)(CCN)S(C)(=O)=O.Cl.
What is the InChIKey of ethyl 4-amino-2-methyl-2-methylsulfonylbutanoate;hydrochloride?
The InChIKey is WKEJLWTXQCEZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S.ClH/c1-4-13-7(10)8(2,5-6-9)14(3,11)12;/h4-6,9H2,1-3H3;1H.
What are the key properties of ethyl 4-amino-2-methyl-2-methylsulfonylbutanoate;hydrochloride?
ethyl 4-amino-2-methyl-2-methylsulfonylbutanoate;hydrochloride has a molecular weight of 259.75 g/mol, XLogP of 0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-methyl-2-methylsulfonylbutanoate;hydrochloride is sourced from PubChem (CID 129217874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).