2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid

C10H21NO5S — CID 79806636

IUPAC2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid
SMILESCCC(CC)(NS(=O)(=O)CCCOC)C(=O)O
InChIInChI=1S/C10H21NO5S/c1-4-10(5-2,9(12)13)11-17(14,15)8-6-7-16-3/h11H,4-8H2,1-3H3,(H,12,13)
InChIKeyOTRKNJMMXZBDKQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.59
Rot. Bonds9

About 2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid

2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid (PubChem CID 79806636) has the molecular formula C10H21NO5S and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid
PubChem CID79806636
Molecular FormulaC10H21NO5S
Molecular Weight267.35 g/mol
Exact Mass267.11
IUPAC Name2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid
SMILESCCC(CC)(NS(=O)(=O)CCCOC)C(=O)O
InChIInChI=1S/C10H21NO5S/c1-4-10(5-2,9(12)13)11-17(14,15)8-6-7-16-3/h11H,4-8H2,1-3H3,(H,12,13)
InChIKeyOTRKNJMMXZBDKQ-UHFFFAOYSA-N
XLogP0.59
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.59
H-Bond Donors ≤ 52
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 2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid?
The IUPAC name of 2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid (CID 79806636) is 2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid.
What is the SMILES notation for 2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid?
The canonical SMILES for 2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid is CCC(CC)(NS(=O)(=O)CCCOC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid?
The InChIKey is OTRKNJMMXZBDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO5S/c1-4-10(5-2,9(12)13)11-17(14,15)8-6-7-16-3/h11H,4-8H2,1-3H3,(H,12,13).
What are the key properties of 2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid?
2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid has a molecular weight of 267.35 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid is sourced from PubChem (CID 79806636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).