2-(3,3-dimethylbutanoylamino)-4-methylsulfonylbutanoic acid

C11H21NO5S — CID 18071570

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

About 2-(3,3-dimethylbutanoylamino)-4-methylsulfonylbutanoic acid

2-(3,3-dimethylbutanoylamino)-4-methylsulfonylbutanoic acid (PubChem CID 18071570) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-(3,3-dimethylbutanoylamino)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutanoylamino)-4-methylsulfonylbutanoic acid
PubChem CID18071570
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Name2-(3,3-dimethylbutanoylamino)-4-methylsulfonylbutanoic acid
SMILESCC(C)(C)CC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H21NO5S/c1-11(2,3)7-9(13)12-8(10(14)15)5-6-18(4,16)17/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyKTMALOAPYDUTIA-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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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutanoylamino)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(3,3-dimethylbutanoylamino)-4-methylsulfonylbutanoic acid (CID 18071570) is 2-(3,3-dimethylbutanoylamino)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(3,3-dimethylbutanoylamino)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(3,3-dimethylbutanoylamino)-4-methylsulfonylbutanoic acid is CC(C)(C)CC(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-(3,3-dimethylbutanoylamino)-4-methylsulfonylbutanoic acid?
The InChIKey is KTMALOAPYDUTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-11(2,3)7-9(13)12-8(10(14)15)5-6-18(4,16)17/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 2-(3,3-dimethylbutanoylamino)-4-methylsulfonylbutanoic acid?
2-(3,3-dimethylbutanoylamino)-4-methylsulfonylbutanoic 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-(3,3-dimethylbutanoylamino)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 18071570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).