2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid

C12H23NO5S — CID 115429761

IUPAC2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)C(C)(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H23NO5S/c1-6-12(7-2,10(15)16)8-13-9(14)11(3,4)19(5,17)18/h6-8H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyQEERQUXZFLQOAV-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.82
Rot. Bonds7

About 2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid

2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid (PubChem CID 115429761) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid
PubChem CID115429761
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)C(C)(C)S(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H23NO5S/c1-6-12(7-2,10(15)16)8-13-9(14)11(3,4)19(5,17)18/h6-8H2,1-5H3,(H,13,14)(H,15,16)
InChIKeyQEERQUXZFLQOAV-UHFFFAOYSA-N
XLogP0.82
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid with MolForge

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Related Compounds

N-(3-bromo-2,2-dimethylpropyl)-2-methyl-2-methylsulfonylpropanamide
CID 115364914
2-[[(2-tert-butylsulfonylacetyl)amino]methyl]-2-ethylbutanoic acid
CID 120533434
N-(3-amino-2,2-difluoropropyl)-2-methyl-2-methylsulfonylpropanamide
CID 114383819
2-[[(2-aminoacetyl)amino]methyl]-2-ethylbutanoic acid
CID 115430301
2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid
CID 115429764
2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid
CID 113308619
3-(2,2-dimethylbutanoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66173185
(2R)-3-hydroxy-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]propanoic acid
CID 80750513
N-(3-iodopropyl)-2-methyl-2-methylsulfonylpropanamide
CID 114504386
4,4-dimethyl-6-[(2-methyl-2-methylsulfonylpropanoyl)amino]hexanoic acid
CID 65284262
2-ethyl-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]butanoic acid
CID 122108269
2-methyl-N-[2-(methylamino)propyl]-2-methylsulfonylpropanamide
CID 103512686

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid (CID 115429761) is 2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid is CCC(CC)(CNC(=O)C(C)(C)S(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid?
The InChIKey is QEERQUXZFLQOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-6-12(7-2,10(15)16)8-13-9(14)11(3,4)19(5,17)18/h6-8H2,1-5H3,(H,13,14)(H,15,16).
What are the key properties of 2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid?
2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid has a molecular weight of 293.38 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(2-methyl-2-methylsulfonylpropanoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 115429761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).