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(2R,3S)-3-Phenylisoserine methyl ester acetate

PubChem CID
24990993
Structure
(2R,3S)-3-Phenylisoserine methyl ester acetate_small.png
(2R,3S)-3-Phenylisoserine methyl ester acetate_3D_Structure.png
Molecular Formula
Synonyms
  • SCHEMBL487399
  • GPHBGDVLVCUIOU-OULXEKPRSA-N
  • (2R,3S)-3-Phenylisoserine methyl ester acetate
Molecular Weight
255.27 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2008-10-27
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(2R,3S)-3-Phenylisoserine methyl ester acetate.png

1.2 3D Conformer

3D Conformer of Parent

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-bAla(2R-OH,3S-Ph)-OMe.CH3CO2H
Sequence
X

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

acetic acid;methyl (2R,3S)-3-amino-2-hydroxy-3-phenylpropanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C10H13NO3.C2H4O2/c1-14-10(13)9(12)8(11)7-5-3-2-4-6-7;1-2(3)4/h2-6,8-9,12H,11H2,1H3;1H3,(H,3,4)/t8-,9+;/m0./s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

GPHBGDVLVCUIOU-OULXEKPRSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

CC(=O)O.COC(=O)[C@@H]([C@H](C1=CC=CC=C1)N)O
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

3.2 Molecular Formula

C12H17NO5
Computed by PubChem 2.2 (PubChem release 2021.10.14)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
255.27 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
255.11067264 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
255.11067264 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
110Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
18
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
221
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 Chemical Co-Occurrences in Patents

6.3 Chemical-Disease Co-Occurrences in Patents

7 Information Sources

CONTENTS