2-(3-methylbutan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid

C11H22N2O5S — CID 61185632

IUPAC2-(3-methylbutan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid
SMILESCC(C)C(C)NC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H22N2O5S/c1-7(2)8(3)12-11(16)13-9(10(14)15)5-6-19(4,17)18/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)
InChIKeyLQKBPECFQFDPLT-UHFFFAOYSA-N
MW294.37 g/mol
LogP0.22
Rot. Bonds7

About 2-(3-methylbutan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid

2-(3-methylbutan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid (PubChem CID 61185632) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-(3-methylbutan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(3-methylbutan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid
PubChem CID61185632
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Name2-(3-methylbutan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid
SMILESCC(C)C(C)NC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H22N2O5S/c1-7(2)8(3)12-11(16)13-9(10(14)15)5-6-19(4,17)18/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)
InChIKeyLQKBPECFQFDPLT-UHFFFAOYSA-N
XLogP0.22
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-(3-methylbutan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid (CID 61185632) is 2-(3-methylbutan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-(3-methylbutan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-(3-methylbutan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid is CC(C)C(C)NC(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-(3-methylbutan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid?
The InChIKey is LQKBPECFQFDPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O5S/c1-7(2)8(3)12-11(16)13-9(10(14)15)5-6-19(4,17)18/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-(3-methylbutan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid?
2-(3-methylbutan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid has a molecular weight of 294.37 g/mol, XLogP of 0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-ylcarbamoylamino)-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 61185632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).