2-[[5-cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid

C19H22F3NO6S — CID 142801128

IUPAC2-[[5-cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(C(=O)NCC(=O)O)OCC1C1CC1
InChIInChI=1S/C19H22F3NO6S/c1-18(30(27,28)13-4-2-3-12(7-13)19(20,21)22)8-15(17(26)23-9-16(24)25)29-10-14(18)11-5-6-11/h2-4,7,11,14-15H,5-6,8-10H2,1H3,(H,23,26)(H,24,25)
InChIKeyKGRGKLPCWRCFGS-UHFFFAOYSA-N
MW449.45 g/mol
LogP2.25
Rot. Bonds6

About 2-[[5-cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid

2-[[5-cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid (PubChem CID 142801128) has the molecular formula C19H22F3NO6S and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-[[5-cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid
PubChem CID142801128
Molecular FormulaC19H22F3NO6S
Molecular Weight449.45 g/mol
Exact Mass449.11
IUPAC Name2-[[5-cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid
SMILESCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(C(=O)NCC(=O)O)OCC1C1CC1
InChIInChI=1S/C19H22F3NO6S/c1-18(30(27,28)13-4-2-3-12(7-13)19(20,21)22)8-15(17(26)23-9-16(24)25)29-10-14(18)11-5-6-11/h2-4,7,11,14-15H,5-6,8-10H2,1H3,(H,23,26)(H,24,25)
InChIKeyKGRGKLPCWRCFGS-UHFFFAOYSA-N
XLogP2.25
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 ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
2-cyclopropyl-2-(4-methyl-4-((3-(trifluoromethyl)phenyl)sulfonyl)tetrahydro-2H-pyran-2-carboxamido)acetic acid
CID 118434387
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
[1-[(1,1-Dioxothiolan-3-yl)amino]-3-methyl-1-oxobutan-2-yl] 2-(3-fluorophenyl)cyclopropane-1-carboxylate
CID 75417731
cis-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylate
CID 97206669
cis-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2S)-2-(3-fluorophenyl)cyclopropane-1-carboxylate
CID 97206671
trans-[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate
CID 124855731
trans-[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methyl-1-oxobutan-2-yl] (1R,2R)-2-(3-fluorophenyl)cyclopropane-1-carboxylate
CID 124855732
N-[2-[4-ethyl-4-(3-methylphenyl)sulfonyloxan-2-yl]-2-oxoethyl]-2,2,2-trifluoroacetamide
CID 160484122

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid (CID 142801128) is 2-[[5-cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid is CC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC(C(=O)NCC(=O)O)OCC1C1CC1.
What is the InChIKey of 2-[[5-cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid?
The InChIKey is KGRGKLPCWRCFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO6S/c1-18(30(27,28)13-4-2-3-12(7-13)19(20,21)22)8-15(17(26)23-9-16(24)25)29-10-14(18)11-5-6-11/h2-4,7,11,14-15H,5-6,8-10H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-[[5-cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid?
2-[[5-cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid has a molecular weight of 449.45 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyclopropyl-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 142801128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).