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CID 39164126

PubChem CID
39164126
Structure
CID 39164126_small.png
Molecular Formula
Status
Non-live
Molecular Weight
328.3 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 39164126.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[(2S)-2-(3-methoxyphenoxy)propanoyl]amino]-4-methylbenzoate

2.1.2 InChI

InChI=1S/C18H19NO5/c1-11-7-8-13(18(21)22)9-16(11)19-17(20)12(2)24-15-6-4-5-14(10-15)23-3/h4-10,12H,1-3H3,(H,19,20)(H,21,22)/p-1/t12-/m0/s1

2.1.3 InChIKey

GBTBVRKOZQGMGU-LBPRGKRZSA-M

2.1.4 SMILES

CC1=C(C=C(C=C1)C(=O)[O-])NC(=O)[C@H](C)OC2=CC=CC(=C2)OC

2.2 Molecular Formula

C18H18NO5-

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
328.3 g/mol
Property Name
XLogP3-AA
Property Value
3.7
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
328.11849767 g/mol
Property Name
Monoisotopic Mass
Property Value
328.11849767 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.7 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
436
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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

5 Information Sources

CONTENTS