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H-Cys(Mob)-OH.H-Cys(Mob)-OMe

PubChem CID
159447450
Structure
H-Cys(Mob)-OH.H-Cys(Mob)-OMe_small.png
Molecular Formula
Molecular Weight
496.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2021-12-03
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
H-Cys(Mob)-OH.H-Cys(Mob)-OMe.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
H-Cys(Mob)-OH.H-Cys(Mob)-OMe
IUPAC
S-(4-methoxybenzyl)-L-cysteine compound with S-(4-methoxybenzyl)-L-cysteine methyl ester

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid;methyl (2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

3.1.2 InChI

InChI=1S/C12H17NO3S.C11H15NO3S/c1-15-10-5-3-9(4-6-10)7-17-8-11(13)12(14)16-2;1-15-9-4-2-8(3-5-9)6-16-7-10(12)11(13)14/h3-6,11H,7-8,13H2,1-2H3;2-5,10H,6-7,12H2,1H3,(H,13,14)/t11-;10-/m00/s1
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.3 InChIKey

LSYAIFYQGQODFY-LKFRFEGDSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

3.1.4 SMILES

COC1=CC=C(C=C1)CSC[C@@H](C(=O)O)N.COC1=CC=C(C=C1)CSC[C@@H](C(=O)OC)N
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

3.2 Molecular Formula

C23H32N2O6S2
Computed by PubChem 2.2 (PubChem release 2021.10.14)

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
496.6 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
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
13
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
496.17017909 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
496.17017909 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
185Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
447
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

7 Information Sources

CONTENTS