[2-(1-cyclopropylethylamino)-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate

C19H25F3N2O5S — CID 43032728

IUPAC[2-(1-cyclopropylethylamino)-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCC(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(C)C)C1CC1
InChIInChI=1S/C19H25F3N2O5S/c1-11(2)17(18(26)29-10-16(25)23-12(3)13-7-8-13)24-30(27,28)15-6-4-5-14(9-15)19(20,21)22/h4-6,9,11-13,17,24H,7-8,10H2,1-3H3,(H,23,25)/t12?,17-/m0/s1
InChIKeyXYUAQPUCXRWKPA-TYJDENFWSA-N
MW450.48 g/mol
LogP2.47
Rot. Bonds9

About [2-(1-cyclopropylethylamino)-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate

[2-(1-cyclopropylethylamino)-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate (PubChem CID 43032728) has the molecular formula C19H25F3N2O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is [2-(1-cyclopropylethylamino)-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Name[2-(1-cyclopropylethylamino)-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
PubChem CID43032728
Molecular FormulaC19H25F3N2O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Name[2-(1-cyclopropylethylamino)-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCC(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(C)C)C1CC1
InChIInChI=1S/C19H25F3N2O5S/c1-11(2)17(18(26)29-10-16(25)23-12(3)13-7-8-13)24-30(27,28)15-6-4-5-14(9-15)19(20,21)22/h4-6,9,11-13,17,24H,7-8,10H2,1-3H3,(H,23,25)/t12?,17-/m0/s1
InChIKeyXYUAQPUCXRWKPA-TYJDENFWSA-N
XLogP2.47
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropylethylamino)-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The IUPAC name of [2-(1-cyclopropylethylamino)-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate (CID 43032728) is [2-(1-cyclopropylethylamino)-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate.
What is the SMILES notation for [2-(1-cyclopropylethylamino)-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The canonical SMILES for [2-(1-cyclopropylethylamino)-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate is CC(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(C)C)C1CC1.
What is the InChIKey of [2-(1-cyclopropylethylamino)-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The InChIKey is XYUAQPUCXRWKPA-TYJDENFWSA-N. The full InChI is InChI=1S/C19H25F3N2O5S/c1-11(2)17(18(26)29-10-16(25)23-12(3)13-7-8-13)24-30(27,28)15-6-4-5-14(9-15)19(20,21)22/h4-6,9,11-13,17,24H,7-8,10H2,1-3H3,(H,23,25)/t12?,17-/m0/s1.
What are the key properties of [2-(1-cyclopropylethylamino)-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
[2-(1-cyclopropylethylamino)-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate has a molecular weight of 450.48 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropylethylamino)-2-oxoethyl] (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 43032728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).