CID 21254114
PubChem CID
21254114
Structure
Molecular Formula
Status
Non-live
Molecular Weight
334.34 g/mol
Dates
- Create:2007-12-05
Chemical Structure Depiction
2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;trihydrate
InChI=1S/C14H19NO5.3H2O/c1-14(2,3)20-13(19)15-10(11(16)12(17)18)9-7-5-4-6-8-9;;;/h4-8,10-11,16H,1-3H3,(H,15,19)(H,17,18);3*1H2/p-1
PSSVSAXRAMDXPH-UHFFFAOYSA-M
Isomeric SMILES
CC(C)(C)OC(=O)NC(C1=CC=CC=C1)C(C(=O)[O-])O.O.O.O
C14H24NO8-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
334.34 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
5
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
334.15019172 g/mol
Property Name
Monoisotopic Mass
Property Value
334.15019172 g/mol
Property Name
Topological Polar Surface Area
Property Value
102A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
338
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
2
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
4
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS