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2-Amino-3-(4-ethylphenyl)propionic acid hydrochloride

PubChem CID
11458864
Structure
2-Amino-3-(4-ethylphenyl)propionic acid hydrochloride_small.png
2-Amino-3-(4-ethylphenyl)propionic acid hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • 2-amino-3-(4-ethylphenyl)propionic acid hydrochloride
  • 856570-89-3
  • 2-amino-3-(4-ethylphenyl)propanoic Acid Hydrochloride
  • DB-302858
Molecular Weight
229.70 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-26
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Amino-3-(4-ethylphenyl)propionic acid hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-DL-Phe(4-Et)-OH.HCl
Sequence
X
IUPAC
4-ethyl-DL-phenylalanine hydrochloride

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-amino-3-(4-ethylphenyl)propanoic acid;hydrochloride
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C11H15NO2.ClH/c1-2-8-3-5-9(6-4-8)7-10(12)11(13)14;/h3-6,10H,2,7,12H2,1H3,(H,13,14);1H
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

VFRJAOUCZSPKAJ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CCC1=CC=C(C=C1)CC(C(=O)O)N.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C11H16ClNO2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
229.70 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
3
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
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
229.0869564 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
229.0869564 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
63.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
15
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
186
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
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
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 2021.05.07)

6 Chemical Vendors

7 Information Sources

CONTENTS