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CID 21254114

PubChem CID
21254114
Structure
CID 21254114_small.png
Molecular Formula
Status
Non-live
Molecular Weight
334.34 g/mol
Dates
  • Create:
    2007-12-05

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 21254114.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate;trihydrate

2.1.2 InChI

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

2.1.3 InChIKey

PSSVSAXRAMDXPH-UHFFFAOYSA-M

2.1.4 SMILES

Isomeric SMILES
CC(C)(C)OC(=O)NC(C1=CC=CC=C1)C(C(=O)[O-])O.O.O.O

2.2 Molecular Formula

C14H24NO8-

3 Chemical and Physical Properties

3.1 Computed Properties

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

5 Information Sources

CONTENTS