2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid

C19H22F3NO6S — CID 118434387

IUPAC2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC(C(=O)O)C2CC2)C1
InChIInChI=1S/C19H22F3NO6S/c1-18(30(27,28)13-4-2-3-12(9-13)19(20,21)22)7-8-29-14(10-18)16(24)23-15(17(25)26)11-5-6-11/h2-4,9,11,14-15H,5-8,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyUDQVBSJBLNXIDZ-UHFFFAOYSA-N
MW449.45 g/mol
LogP2.40
Rot. Bonds6

About 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid

2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid (PubChem CID 118434387) has the molecular formula C19H22F3NO6S and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid
PubChem CID118434387
Molecular FormulaC19H22F3NO6S
Molecular Weight449.45 g/mol
Exact Mass449.11
IUPAC Name2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC(C(=O)O)C2CC2)C1
InChIInChI=1S/C19H22F3NO6S/c1-18(30(27,28)13-4-2-3-12(9-13)19(20,21)22)7-8-29-14(10-18)16(24)23-15(17(25)26)11-5-6-11/h2-4,9,11,14-15H,5-8,10H2,1H3,(H,23,24)(H,25,26)
InChIKeyUDQVBSJBLNXIDZ-UHFFFAOYSA-N
XLogP2.40
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

N-(1-cyclopropyl-2-oxoethyl)-4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamide
CID 118434244
N-(1-cyclopropyl-2-(methoxy(methyl)amino)-2-oxoethyl)-4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamide
CID 118434398
methyl 2-cyclopropyl-2-(4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamido)acetate
CID 118434400
N-[cyclopropyl(nitroso)methyl]-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxamide
CID 123623310
2-[[5-Cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid
CID 142801128
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 24341397
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 29512302
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 29512303
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 34501041
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 34501046
[2-(1-cyclopropylethylamino)-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
CID 43032728
Methyl 4-methyl-2-[[2-[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]oxyacetyl]amino]pentanoate
CID 55399287

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid (CID 118434387) is 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)NC(C(=O)O)C2CC2)C1.
What is the InChIKey of 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid?
The InChIKey is UDQVBSJBLNXIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO6S/c1-18(30(27,28)13-4-2-3-12(9-13)19(20,21)22)7-8-29-14(10-18)16(24)23-15(17(25)26)11-5-6-11/h2-4,9,11,14-15H,5-8,10H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid?
2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid has a molecular weight of 449.45 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 118434387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).