2-[ethyl(2-methylsulfonylpropanoyl)amino]acetic acid

C8H15NO5S — CID 115730661

IUPAC2-[ethyl(2-methylsulfonylpropanoyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C8H15NO5S/c1-4-9(5-7(10)11)8(12)6(2)15(3,13)14/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeyJGGRYBHBXHFGHJ-UHFFFAOYSA-N
MW237.28 g/mol
LogP-0.65
Rot. Bonds5

About 2-[ethyl(2-methylsulfonylpropanoyl)amino]acetic acid

2-[ethyl(2-methylsulfonylpropanoyl)amino]acetic acid (PubChem CID 115730661) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-[ethyl(2-methylsulfonylpropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl(2-methylsulfonylpropanoyl)amino]acetic acid
PubChem CID115730661
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name2-[ethyl(2-methylsulfonylpropanoyl)amino]acetic acid
SMILESCCN(CC(=O)O)C(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C8H15NO5S/c1-4-9(5-7(10)11)8(12)6(2)15(3,13)14/h6H,4-5H2,1-3H3,(H,10,11)
InChIKeyJGGRYBHBXHFGHJ-UHFFFAOYSA-N
XLogP-0.65
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-methylsulfonylpropanoyl)amino]acetic acid?
The IUPAC name of 2-[ethyl(2-methylsulfonylpropanoyl)amino]acetic acid (CID 115730661) is 2-[ethyl(2-methylsulfonylpropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[ethyl(2-methylsulfonylpropanoyl)amino]acetic acid?
The canonical SMILES for 2-[ethyl(2-methylsulfonylpropanoyl)amino]acetic acid is CCN(CC(=O)O)C(=O)C(C)S(C)(=O)=O.
What is the InChIKey of 2-[ethyl(2-methylsulfonylpropanoyl)amino]acetic acid?
The InChIKey is JGGRYBHBXHFGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-4-9(5-7(10)11)8(12)6(2)15(3,13)14/h6H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 2-[ethyl(2-methylsulfonylpropanoyl)amino]acetic acid?
2-[ethyl(2-methylsulfonylpropanoyl)amino]acetic acid has a molecular weight of 237.28 g/mol, XLogP of -0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-methylsulfonylpropanoyl)amino]acetic acid is sourced from PubChem (CID 115730661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).