CID 29416832
PubChem CID
29416832
Structure
Molecular Formula
Status
Non-live
Molecular Weight
347.33 g/mol
Dates
- Create:2009-05-28
Chemical Structure Depiction
(3S,4S)-3-azaniumyl-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[4-(trifluoromethyl)phenyl]pentanoate
InChI=1S/C16H20F3NO4/c1-15(2,3)24-14(23)13(11(20)8-12(21)22)9-4-6-10(7-5-9)16(17,18)19/h4-7,11,13H,8,20H2,1-3H3,(H,21,22)/t11-,13-/m0/s1
CUGFAGXFICISKV-AAEUAGOBSA-N
CC(C)(C)OC(=O)[C@@H](C1=CC=C(C=C1)C(F)(F)F)[C@H](CC(=O)[O-])[NH3+]
C16H20F3NO4
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
347.33 g/mol
Property Name
XLogP3-AA
Property Value
0.6
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
347.13444261 g/mol
Property Name
Monoisotopic Mass
Property Value
347.13444261 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.1 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
446
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS