3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid

C8H17NO6S2 — CID 82838542

IUPAC3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C8H17NO6S2/c1-4-9(5-7(2)8(10)11)17(14,15)6-16(3,12)13/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyFCQVCBWLYNSMPU-UHFFFAOYSA-N
MW287.36 g/mol
LogP-0.64
Rot. Bonds7

About 3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid

3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid (PubChem CID 82838542) has the molecular formula C8H17NO6S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid
PubChem CID82838542
Molecular FormulaC8H17NO6S2
Molecular Weight287.36 g/mol
Exact Mass287.05
IUPAC Name3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C8H17NO6S2/c1-4-9(5-7(2)8(10)11)17(14,15)6-16(3,12)13/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyFCQVCBWLYNSMPU-UHFFFAOYSA-N
XLogP-0.64
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid (CID 82838542) is 3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)S(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of 3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid?
The InChIKey is FCQVCBWLYNSMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO6S2/c1-4-9(5-7(2)8(10)11)17(14,15)6-16(3,12)13/h7H,4-6H2,1-3H3,(H,10,11).
What are the key properties of 3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid?
3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid has a molecular weight of 287.36 g/mol, XLogP of -0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82838542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).