CAS 250714-85-3 | Valine, N-[[3-(trifluoromethyl)phenyl]sulfonyl]- | CAS Number 250714-85-3

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250714-85-3 | Valine, N-[[3-(trifluoromethyl)phenyl]sulfonyl]-

CAS No: 250714-85-3 Catalog No: AG002QE3 MDL No:MFCD00173010

Product Description

Catalog Number:

AG002QE3

Chemical Name:

Valine, N-[[3-(trifluoromethyl)phenyl]sulfonyl]-

CAS Number:

250714-85-3

Molecular Formula:

C12H14F3NO4S

Molecular Weight:

325.3041

MDL Number:

MFCD00173010

IUPAC Name:

3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid

InChI:

InChI=1S/C12H14F3NO4S/c1-7(2)10(11(17)18)16-21(19,20)9-5-3-4-8(6-9)12(13,14)15/h3-7,10,16H,1-2H3,(H,17,18)

InChI Key:

KVNFXYSAEPLUHG-UHFFFAOYSA-N

SMILES:

CC([C@@H](C(=O)O)NS(=O)(=O)c1cccc(c1)C(F)(F)F)C

Properties

Complexity:

470

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

325.06g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

325.302g/mol

Monoisotopic Mass:

325.06g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

91.8A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.7

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101
Microsphere-based protease assays and screening application for lethal factor and factor Xa.	Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501