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

C14H17F3N2O5S — CID 2459897

IUPAC(2-amino-2-oxoethyl) (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(N)=O
InChIInChI=1S/C14H17F3N2O5S/c1-8(2)12(13(21)24-7-11(18)20)19-25(22,23)10-5-3-4-9(6-10)14(15,16)17/h3-6,8,12,19H,7H2,1-2H3,(H2,18,20)/t12-/m0/s1
InChIKeyJSTLANRXUIBEHX-LBPRGKRZSA-N
MW382.36 g/mol
LogP1.04
Rot. Bonds7

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

(2-amino-2-oxoethyl) (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate (PubChem CID 2459897) has the molecular formula C14H17F3N2O5S and a molecular weight of 382.36 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
PubChem CID2459897
Molecular FormulaC14H17F3N2O5S
Molecular Weight382.36 g/mol
Exact Mass382.08
IUPAC Name(2-amino-2-oxoethyl) (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate
SMILESCC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(N)=O
InChIInChI=1S/C14H17F3N2O5S/c1-8(2)12(13(21)24-7-11(18)20)19-25(22,23)10-5-3-4-9(6-10)14(15,16)17/h3-6,8,12,19H,7H2,1-2H3,(H2,18,20)/t12-/m0/s1
InChIKeyJSTLANRXUIBEHX-LBPRGKRZSA-N
XLogP1.04
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The IUPAC name of (2-amino-2-oxoethyl) (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate (CID 2459897) is (2-amino-2-oxoethyl) (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate.
What is the SMILES notation for (2-amino-2-oxoethyl) (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The canonical SMILES for (2-amino-2-oxoethyl) (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate is CC(C)[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCC(N)=O.
What is the InChIKey of (2-amino-2-oxoethyl) (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
The InChIKey is JSTLANRXUIBEHX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17F3N2O5S/c1-8(2)12(13(21)24-7-11(18)20)19-25(22,23)10-5-3-4-9(6-10)14(15,16)17/h3-6,8,12,19H,7H2,1-2H3,(H2,18,20)/t12-/m0/s1.
What are the key properties of (2-amino-2-oxoethyl) (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate?
(2-amino-2-oxoethyl) (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate has a molecular weight of 382.36 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) (2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 2459897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).