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(2S)-2-amino-3-(4-ethylphenyl)propanoic acid;(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid

PubChem CID
67742035
Structure
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid;(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid_small.png
Molecular Formula
Synonyms
SCHEMBL8977526
Molecular Weight
581.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-11-30
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid;(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Phe(4-Et)-OH.H-Phe(4-Et)-OH.H-Tyr(Me)-OH
HELM
PEPTIDE1{[CCc1ccc(cc1)C[C@@H](C(=O)O)N]}|PEPTIDE2{[CCc1ccc(cc1)C[C@@H](C(=O)O)N]}|PEPTIDE3{[COc1ccc(cc1)C[C@@H](C(=O)O)N]}$$$$
IUPAC
4-ethyl-L-phenylalanine compound with 4-ethyl-L-phenylalanine compound with O4-methyl-L-tyrosine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-2-amino-3-(4-ethylphenyl)propanoic acid;(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/2C11H15NO2.C10H13NO3/c2*1-2-8-3-5-9(6-4-8)7-10(12)11(13)14;1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2*3-6,10H,2,7,12H2,1H3,(H,13,14);2-5,9H,6,11H2,1H3,(H,12,13)/t2*10-;9-/m000/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

QVDZJXHARZWCIY-FNRWPEOISA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

CCC1=CC=C(C=C1)C[C@@H](C(=O)O)N.CCC1=CC=C(C=C1)C[C@@H](C(=O)O)N.COC1=CC=C(C=C1)C[C@@H](C(=O)O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C32H43N3O7
Computed by PubChem 2.1 (PubChem release 2019.06.18)

3.3 Synonyms

3.3.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
581.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
12
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
581.31010072 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
581.31010072 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
199 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
42
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
374
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
3
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
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

6 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Information Sources

CONTENTS