methyl 2-methyl-6-[methyl(methylsulfonyl)amino]hexanoate

C10H21NO4S — CID 23563403

IUPACmethyl 2-methyl-6-[methyl(methylsulfonyl)amino]hexanoate
SMILESCOC(=O)C(C)CCCCN(C)S(C)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-9(10(12)15-3)7-5-6-8-11(2)16(4,13)14/h9H,5-8H2,1-4H3
InChIKeyCNBOONVZKICNKU-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.86
Rot. Bonds7

About methyl 2-methyl-6-[methyl(methylsulfonyl)amino]hexanoate

methyl 2-methyl-6-[methyl(methylsulfonyl)amino]hexanoate (PubChem CID 23563403) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is methyl 2-methyl-6-[methyl(methylsulfonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-methyl-6-[methyl(methylsulfonyl)amino]hexanoate
PubChem CID23563403
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Namemethyl 2-methyl-6-[methyl(methylsulfonyl)amino]hexanoate
SMILESCOC(=O)C(C)CCCCN(C)S(C)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-9(10(12)15-3)7-5-6-8-11(2)16(4,13)14/h9H,5-8H2,1-4H3
InChIKeyCNBOONVZKICNKU-UHFFFAOYSA-N
XLogP0.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-[methyl(methylsulfonyl)amino]hexanoate?
The IUPAC name of methyl 2-methyl-6-[methyl(methylsulfonyl)amino]hexanoate (CID 23563403) is methyl 2-methyl-6-[methyl(methylsulfonyl)amino]hexanoate.
What is the SMILES notation for methyl 2-methyl-6-[methyl(methylsulfonyl)amino]hexanoate?
The canonical SMILES for methyl 2-methyl-6-[methyl(methylsulfonyl)amino]hexanoate is COC(=O)C(C)CCCCN(C)S(C)(=O)=O.
What is the InChIKey of methyl 2-methyl-6-[methyl(methylsulfonyl)amino]hexanoate?
The InChIKey is CNBOONVZKICNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-9(10(12)15-3)7-5-6-8-11(2)16(4,13)14/h9H,5-8H2,1-4H3.
What are the key properties of methyl 2-methyl-6-[methyl(methylsulfonyl)amino]hexanoate?
methyl 2-methyl-6-[methyl(methylsulfonyl)amino]hexanoate has a molecular weight of 251.35 g/mol, XLogP of 0.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-[methyl(methylsulfonyl)amino]hexanoate is sourced from PubChem (CID 23563403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).