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propyl (2R)-2-benzamido-2-phenylacetate

PubChem CID
7208652
Structure
propyl (2R)-2-benzamido-2-phenylacetate_small.png
propyl (2R)-2-benzamido-2-phenylacetate_3D_Structure.png
Molecular Formula
Molecular Weight
297.3 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-07-29
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
propyl (2R)-2-benzamido-2-phenylacetate.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Bz-D-Phg-OPr
Sequence
X
IUPAC
N-benzoyl-2-phenyl-D-glycine propyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

propyl (2R)-2-benzamido-2-phenylacetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C18H19NO3/c1-2-13-22-18(21)16(14-9-5-3-6-10-14)19-17(20)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,19,20)/t16-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

NVGKCDSIJUNFRG-MRXNPFEDSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CCCOC(=O)[C@@H](C1=CC=CC=C1)NC(=O)C2=CC=CC=C2
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C18H19NO3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
297.3 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.7
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
297.13649347 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
297.13649347 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
55.4 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
357
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

6 Information Sources

CONTENTS