[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

C18H25F3N2O5S — CID 2442617

IUPAC[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESCC(C)N(C(=O)COC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C18H25F3N2O5S/c1-11(2)23(12(3)4)16(24)10-28-17(25)13(5)22-29(26,27)15-8-6-7-14(9-15)18(19,20)21/h6-9,11-13,22H,10H2,1-5H3/t13-/m1/s1
InChIKeyRYNZSQZVPPWLGZ-CYBMUJFWSA-N
MW438.47 g/mol
LogP2.56
Rot. Bonds8

About [2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 2442617) has the molecular formula C18H25F3N2O5S and a molecular weight of 438.47 g/mol. Its IUPAC name is [2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Name[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
PubChem CID2442617
Molecular FormulaC18H25F3N2O5S
Molecular Weight438.47 g/mol
Exact Mass438.14
IUPAC Name[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
SMILESCC(C)N(C(=O)COC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C18H25F3N2O5S/c1-11(2)23(12(3)4)16(24)10-28-17(25)13(5)22-29(26,27)15-8-6-7-14(9-15)18(19,20)21/h6-9,11-13,22H,10H2,1-5H3/t13-/m1/s1
InChIKeyRYNZSQZVPPWLGZ-CYBMUJFWSA-N
XLogP2.56
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The IUPAC name of [2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 2442617) is [2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.
What is the SMILES notation for [2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The canonical SMILES for [2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is CC(C)N(C(=O)COC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of [2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
The InChIKey is RYNZSQZVPPWLGZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25F3N2O5S/c1-11(2)23(12(3)4)16(24)10-28-17(25)13(5)22-29(26,27)15-8-6-7-14(9-15)18(19,20)21/h6-9,11-13,22H,10H2,1-5H3/t13-/m1/s1.
What are the key properties of [2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 438.47 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[di(propan-2-yl)amino]-2-oxoethyl] (2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 2442617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).