butyl 4-amino-2-methyl-2-methylsulfonylbutanoate

C10H21NO4S — CID 142797429

IUPACbutyl 4-amino-2-methyl-2-methylsulfonylbutanoate
SMILESCCCCOC(=O)C(C)(CCN)S(C)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-4-5-8-15-9(12)10(2,6-7-11)16(3,13)14/h4-8,11H2,1-3H3
InChIKeyQWIFPWWQVXWAHN-UHFFFAOYSA-N
MW251.35 g/mol
LogP0.48
Rot. Bonds7

About butyl 4-amino-2-methyl-2-methylsulfonylbutanoate

butyl 4-amino-2-methyl-2-methylsulfonylbutanoate (PubChem CID 142797429) has the molecular formula C10H21NO4S and a molecular weight of 251.35 g/mol. Its IUPAC name is butyl 4-amino-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Namebutyl 4-amino-2-methyl-2-methylsulfonylbutanoate
PubChem CID142797429
Molecular FormulaC10H21NO4S
Molecular Weight251.35 g/mol
Exact Mass251.12
IUPAC Namebutyl 4-amino-2-methyl-2-methylsulfonylbutanoate
SMILESCCCCOC(=O)C(C)(CCN)S(C)(=O)=O
InChIInChI=1S/C10H21NO4S/c1-4-5-8-15-9(12)10(2,6-7-11)16(3,13)14/h4-8,11H2,1-3H3
InChIKeyQWIFPWWQVXWAHN-UHFFFAOYSA-N
XLogP0.48
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 50.48
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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Frequently Asked Questions

What is the IUPAC name of butyl 4-amino-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of butyl 4-amino-2-methyl-2-methylsulfonylbutanoate (CID 142797429) is butyl 4-amino-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for butyl 4-amino-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for butyl 4-amino-2-methyl-2-methylsulfonylbutanoate is CCCCOC(=O)C(C)(CCN)S(C)(=O)=O.
What is the InChIKey of butyl 4-amino-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is QWIFPWWQVXWAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S/c1-4-5-8-15-9(12)10(2,6-7-11)16(3,13)14/h4-8,11H2,1-3H3.
What are the key properties of butyl 4-amino-2-methyl-2-methylsulfonylbutanoate?
butyl 4-amino-2-methyl-2-methylsulfonylbutanoate has a molecular weight of 251.35 g/mol, XLogP of 0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-amino-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 142797429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).