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2-amino-3-(1H-indol-3-yl)propanoic acid;3-(4-hydroxyphenyl)-2-(methoxyamino)propanoic acid

PubChem CID
118437370
Structure
2-amino-3-(1H-indol-3-yl)propanoic acid;3-(4-hydroxyphenyl)-2-(methoxyamino)propanoic acid_small.png
Molecular Formula
Synonyms
SCHEMBL17164657
Molecular Weight
626.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2016-02-23
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-amino-3-(1H-indol-3-yl)propanoic acid;3-(4-hydroxyphenyl)-2-(methoxyamino)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-DL-Trp-OH.MeO-DL-Tyr-OH.MeO-DL-Tyr-OH
HELM
PEPTIDE1{(W,[dW])}|PEPTIDE2{[CONC(Cc1ccc(cc1)O)C(=O)O]}|PEPTIDE3{[CONC(Cc1ccc(cc1)O)C(=O)O]}$$$$V2.0
IUPAC
DL-tryptophan compound with N-methoxy-DL-tyrosine compound with N-methoxy-DL-tyrosine

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

2-amino-3-(1H-indol-3-yl)propanoic acid;3-(4-hydroxyphenyl)-2-(methoxyamino)propanoic acid
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C11H12N2O2.2C10H13NO4/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;2*1-15-11-9(10(13)14)6-7-2-4-8(12)5-3-7/h1-4,6,9,13H,5,12H2,(H,14,15);2*2-5,9,11-12H,6H2,1H3,(H,13,14)
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

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

3.1.4 SMILES

CONC(CC1=CC=C(C=C1)O)C(=O)O.CONC(CC1=CC=C(C=C1)O)C(=O)O.C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C31H38N4O10
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
626.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
626.25879342 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
626.25879342 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
237 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
45
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
446
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
3
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 2021.05.07)

6 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Information Sources

CONTENTS