methyl 4-(ethylamino)-2-methyl-2-methylsulfonylbutanoate

C9H19NO4S — CID 134372943

IUPACmethyl 4-(ethylamino)-2-methyl-2-methylsulfonylbutanoate
SMILESCCNCCC(C)(C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C9H19NO4S/c1-5-10-7-6-9(2,8(11)14-3)15(4,12)13/h10H,5-7H2,1-4H3
InChIKeyBQQYNKUHRKDZMV-UHFFFAOYSA-N
MW237.32 g/mol
LogP-0.04
Rot. Bonds6

About methyl 4-(ethylamino)-2-methyl-2-methylsulfonylbutanoate

methyl 4-(ethylamino)-2-methyl-2-methylsulfonylbutanoate (PubChem CID 134372943) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is methyl 4-(ethylamino)-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-(ethylamino)-2-methyl-2-methylsulfonylbutanoate
PubChem CID134372943
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Namemethyl 4-(ethylamino)-2-methyl-2-methylsulfonylbutanoate
SMILESCCNCCC(C)(C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C9H19NO4S/c1-5-10-7-6-9(2,8(11)14-3)15(4,12)13/h10H,5-7H2,1-4H3
InChIKeyBQQYNKUHRKDZMV-UHFFFAOYSA-N
XLogP-0.04
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-((1,1-dioxidotetrahydrothiophen-3-yl)amino)butanoate hydrochloride
CID 45370674
Ethyl 4-methanesulfonylpiperidine-4-carboxylate hydrochloride
CID 66977146
Ethyl 4-methanesulfonylpiperidine-4-carboxylate
CID 66977147
Ethyl 2-(azetidin-3-yl)-2-methylsulfonylacetate
CID 69334033
tert-Butyl (R)-4-amino-2-methyl-2-(methylsulfonyl)butanoate
CID 117954153
Tert-butyl 4-amino-2-methyl-2-(methylsulfonyl)butanoate
CID 117954155
Ethyl 4-amino-2-methyl-2-methylsulfonylbutanoate;hydrochloride
CID 129217874
Ethyl 4-amino-2-methyl-2-(methylsulfonyl)butanoate
CID 129217875
ethyl (2R)-4-amino-2-methyl-2-methylsulfonylbutanoate
CID 129239324
Methyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate
CID 134372972
Methyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate
CID 134372977
4-(Butylamino)-2-methyl-2-methylsulfonylbutanoic acid
CID 134373036

Frequently Asked Questions

What is the IUPAC name of methyl 4-(ethylamino)-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of methyl 4-(ethylamino)-2-methyl-2-methylsulfonylbutanoate (CID 134372943) is methyl 4-(ethylamino)-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for methyl 4-(ethylamino)-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for methyl 4-(ethylamino)-2-methyl-2-methylsulfonylbutanoate is CCNCCC(C)(C(=O)OC)S(C)(=O)=O.
What is the InChIKey of methyl 4-(ethylamino)-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is BQQYNKUHRKDZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-5-10-7-6-9(2,8(11)14-3)15(4,12)13/h10H,5-7H2,1-4H3.
What are the key properties of methyl 4-(ethylamino)-2-methyl-2-methylsulfonylbutanoate?
methyl 4-(ethylamino)-2-methyl-2-methylsulfonylbutanoate has a molecular weight of 237.32 g/mol, XLogP of -0.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(ethylamino)-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 134372943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).