2-[(2-tert-butylsulfonylacetyl)amino]acetic acid

C8H15NO5S — CID 120513598

IUPAC2-[(2-tert-butylsulfonylacetyl)amino]acetic acid
SMILESCC(C)(C)S(=O)(=O)CC(=O)NCC(=O)O
InChIInChI=1S/C8H15NO5S/c1-8(2,3)15(13,14)5-6(10)9-4-7(11)12/h4-5H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyXBZJMEPACPXWKX-UHFFFAOYSA-N
MW237.28 g/mol
LogP-0.60
Rot. Bonds4

About 2-[(2-tert-butylsulfonylacetyl)amino]acetic acid

2-[(2-tert-butylsulfonylacetyl)amino]acetic acid (PubChem CID 120513598) has the molecular formula C8H15NO5S and a molecular weight of 237.28 g/mol. Its IUPAC name is 2-[(2-tert-butylsulfonylacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-tert-butylsulfonylacetyl)amino]acetic acid
PubChem CID120513598
Molecular FormulaC8H15NO5S
Molecular Weight237.28 g/mol
Exact Mass237.07
IUPAC Name2-[(2-tert-butylsulfonylacetyl)amino]acetic acid
SMILESCC(C)(C)S(=O)(=O)CC(=O)NCC(=O)O
InChIInChI=1S/C8H15NO5S/c1-8(2,3)15(13,14)5-6(10)9-4-7(11)12/h4-5H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyXBZJMEPACPXWKX-UHFFFAOYSA-N
XLogP-0.60
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-tert-butylsulfonylacetyl)amino]acetic acid?
The IUPAC name of 2-[(2-tert-butylsulfonylacetyl)amino]acetic acid (CID 120513598) is 2-[(2-tert-butylsulfonylacetyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-tert-butylsulfonylacetyl)amino]acetic acid?
The canonical SMILES for 2-[(2-tert-butylsulfonylacetyl)amino]acetic acid is CC(C)(C)S(=O)(=O)CC(=O)NCC(=O)O.
What is the InChIKey of 2-[(2-tert-butylsulfonylacetyl)amino]acetic acid?
The InChIKey is XBZJMEPACPXWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO5S/c1-8(2,3)15(13,14)5-6(10)9-4-7(11)12/h4-5H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-[(2-tert-butylsulfonylacetyl)amino]acetic acid?
2-[(2-tert-butylsulfonylacetyl)amino]acetic acid has a molecular weight of 237.28 g/mol, XLogP of -0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butylsulfonylacetyl)amino]acetic acid is sourced from PubChem (CID 120513598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).