2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid

C15H31NO4S — CID 134415224

IUPAC2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid
SMILESCCCCCCC(C)(CC)C(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C15H31NO4S/c1-6-8-9-10-11-15(5,7-2)13(17)16-14(3,4)12-21(18,19)20/h6-12H2,1-5H3,(H,16,17)(H,18,19,20)
InChIKeyQLRBAQQTHLVXLZ-UHFFFAOYSA-N
MW321.48 g/mol
LogP3.16
Rot. Bonds10

About 2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid

2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid (PubChem CID 134415224) has the molecular formula C15H31NO4S and a molecular weight of 321.48 g/mol. Its IUPAC name is 2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid
PubChem CID134415224
Molecular FormulaC15H31NO4S
Molecular Weight321.48 g/mol
Exact Mass321.20
IUPAC Name2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid
SMILESCCCCCCC(C)(CC)C(=O)NC(C)(C)CS(=O)(=O)O
InChIInChI=1S/C15H31NO4S/c1-6-8-9-10-11-15(5,7-2)13(17)16-14(3,4)12-21(18,19)20/h6-12H2,1-5H3,(H,16,17)(H,18,19,20)
InChIKeyQLRBAQQTHLVXLZ-UHFFFAOYSA-N
XLogP3.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid
CID 23528087
2-ethyl-N-hydroxy-2-methylpentadecanamide
CID 138558679
N-tert-butyl-2-ethyl-2-methylhexanamide
CID 146411812
azane;2-methyl-2-(pentylamino)propane-1-sulfonic acid
CID 173312698
2-(3-hexadecylsulfanylpropanoylamino)-2-methylpropane-1-sulfonic acid
CID 20764777
2-methyl-2-(3-octadecylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 89264166
2-methyl-2-(3-octylsulfanylpropanoylamino)propane-1-sulfonic acid
CID 88832156
sodium;hydride;2-methyl-2-(pentylamino)propane-1-sulfonic acid
CID 173281045
(3S)-3-ethyl-3-methylnonan-2-one
CID 177059310
2-methyl-2-nonyl-N-[2,5,5-trimethyl-6-(phosphanylamino)heptan-2-yl]undecanamide
CID 166084880
2-hexyl-N-hydroxy-2-methyloctanamide
CID 170033401
2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonic acid;octadecyl 2-methylbutanoate
CID 91255615

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid (CID 134415224) is 2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid is CCCCCCC(C)(CC)C(=O)NC(C)(C)CS(=O)(=O)O.
What is the InChIKey of 2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid?
The InChIKey is QLRBAQQTHLVXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO4S/c1-6-8-9-10-11-15(5,7-2)13(17)16-14(3,4)12-21(18,19)20/h6-12H2,1-5H3,(H,16,17)(H,18,19,20).
What are the key properties of 2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid?
2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid has a molecular weight of 321.48 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-2-methyloctanoyl)amino]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 134415224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).