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(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;sulfuric acid

PubChem CID
20849410
Structure
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;sulfuric acid_small.png
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;sulfuric acid_3D_Structure.png
Molecular Formula
Synonyms
SCHEMBL3762955
Molecular Weight
295.27 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2007-12-05
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;sulfuric acid.png

1.2 3D Conformer

3D Conformer of Parent

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Tyr(3-OH)-OH.H2SO4
Sequence
X
IUPAC
3-hydroxy-L-tyrosine sulfuric acid

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;sulfuric acid
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

3.1.2 InChI

InChI=1S/C9H11NO4.H2O4S/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;1-5(2,3)4/h1-2,4,6,11-12H,3,10H2,(H,13,14);(H2,1,2,3,4)/t6-;/m0./s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.3 InChIKey

RUXKYWROVONMJT-RGMNGODLSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

3.1.4 SMILES

C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O.OS(=O)(=O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

3.2 Molecular Formula

C9H13NO8S
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
295.27 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
9
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
295.03618755 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
295.03618755 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
187 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
19
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
290
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
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
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2010.07.16)

6 Patents

6.1 Depositor-Supplied Patent Identifiers

7 Information Sources

CONTENTS