2-[1-[[2-(tert-butylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid

C12H21NO5S — CID 65441342

IUPAC2-[1-[[2-(tert-butylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid
SMILESCC(C)(C)NC(=O)CS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C12H21NO5S/c1-11(2,3)13-9(14)7-19(17,18)8-12(4-5-12)6-10(15)16/h4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyDZDPYFCIIIUEGU-UHFFFAOYSA-N
MW291.37 g/mol
LogP0.57
Rot. Bonds6

About 2-[1-[[2-(tert-butylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid

2-[1-[[2-(tert-butylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid (PubChem CID 65441342) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-[1-[[2-(tert-butylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-(tert-butylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid
PubChem CID65441342
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name2-[1-[[2-(tert-butylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid
SMILESCC(C)(C)NC(=O)CS(=O)(=O)CC1(CC(=O)O)CC1
InChIInChI=1S/C12H21NO5S/c1-11(2,3)13-9(14)7-19(17,18)8-12(4-5-12)6-10(15)16/h4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyDZDPYFCIIIUEGU-UHFFFAOYSA-N
XLogP0.57
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-(tert-butylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[2-(tert-butylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid (CID 65441342) is 2-[1-[[2-(tert-butylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[2-(tert-butylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[2-(tert-butylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid is CC(C)(C)NC(=O)CS(=O)(=O)CC1(CC(=O)O)CC1.
What is the InChIKey of 2-[1-[[2-(tert-butylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid?
The InChIKey is DZDPYFCIIIUEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-11(2,3)13-9(14)7-19(17,18)8-12(4-5-12)6-10(15)16/h4-8H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[1-[[2-(tert-butylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid?
2-[1-[[2-(tert-butylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid has a molecular weight of 291.37 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(tert-butylamino)-2-oxoethyl]sulfonylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65441342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).