2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid

C11H21NO5S — CID 108731672

IUPAC2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-5-18(16,17)7-6-8(9(13)14)12-10(15)11(2,3)4/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)
InChIKeyUQCPCFRGEQUBNP-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.43
Rot. Bonds6

About 2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid

2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid (PubChem CID 108731672) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid
PubChem CID108731672
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)C(C)(C)C)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-5-18(16,17)7-6-8(9(13)14)12-10(15)11(2,3)4/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14)
InChIKeyUQCPCFRGEQUBNP-UHFFFAOYSA-N
XLogP0.43
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid
CID 108731643
2-(2,2-dimethylpropanoylamino)-3-sulfopropanoic acid
CID 134470772
(2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid
CID 107564506
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid
CID 108755127
(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
CID 30053119
2-[(2-amino-2-methylbutanoyl)amino]pentanoic acid
CID 79805263
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
2-(3-ethylsulfonylpropylcarbamoylamino)pentanoic acid
CID 65093773
(2S)-2-[(2-amino-2-methylpentanoyl)amino]pentanoic acid
CID 103869776
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]hexanoic acid
CID 107146867
N-(1-amino-1-sulfanylidenepentan-2-yl)-2,2-dimethylpropanamide
CID 61121494

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid (CID 108731672) is 2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid is CCS(=O)(=O)CCC(NC(=O)C(C)(C)C)C(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid?
The InChIKey is UQCPCFRGEQUBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-5-18(16,17)7-6-8(9(13)14)12-10(15)11(2,3)4/h8H,5-7H2,1-4H3,(H,12,15)(H,13,14).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid?
2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid has a molecular weight of 279.36 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid is sourced from PubChem (CID 108731672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).