[(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride

C8H18Cl2N2O4S2 — CID 11089122

IUPAC[(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride
SMILESCOC(=O)[C@@H]([NH3+])CSSC[C@H]([NH3+])C(=O)OC.[Cl-].[Cl-]
InChIInChI=1S/C8H16N2O4S2.2ClH/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2;;/h5-6H,3-4,9-10H2,1-2H3;2*1H/t5-,6-;;/m0../s1
InChIKeyQKWGUPFPCRKKMQ-USPAICOZSA-N
MW341.28 g/mol
LogP-8.06
Rot. Bonds7

About [(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride

[(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride (PubChem CID 11089122) has the molecular formula C8H18Cl2N2O4S2 and a molecular weight of 341.28 g/mol. Its IUPAC name is [(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride.

Molecular Properties

Compound Name[(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride
PubChem CID11089122
Molecular FormulaC8H18Cl2N2O4S2
Molecular Weight341.28 g/mol
Exact Mass340.01
IUPAC Name[(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride
SMILESCOC(=O)[C@@H]([NH3+])CSSC[C@H]([NH3+])C(=O)OC.[Cl-].[Cl-]
InChIInChI=1S/C8H16N2O4S2.2ClH/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2;;/h5-6H,3-4,9-10H2,1-2H3;2*1H/t5-,6-;;/m0../s1
InChIKeyQKWGUPFPCRKKMQ-USPAICOZSA-N
XLogP-8.06
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 5-8.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze [(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride with MolForge

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Launch Full Analysis

Related Compounds

(6-azaniumyl-1,7-dimethoxy-1,7-dioxoheptan-2-yl)azanium
CID 59280329
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
(1-methoxy-1-oxopropan-2-yl)azanium chloride
CID 10931506
[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl]azanium
CID 6994978
(3-hydroxy-1-methoxy-1-oxopropan-2-yl)azanium azide
CID 119095866
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
methyl (2R)-2-(methoxycarbonylamino)-3-[[3-methoxy-2-(methoxycarbonylamino)-3-oxopropyl]disulfanyl]propanoate
CID 20653696
[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]azanium chloride
CID 11138497
[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 11041097
[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 10569268
(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate
CID 6992103
2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate
CID 24798687

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride?
The IUPAC name of [(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride (CID 11089122) is [(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride.
What is the SMILES notation for [(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride?
The canonical SMILES for [(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride is COC(=O)[C@@H]([NH3+])CSSC[C@H]([NH3+])C(=O)OC.[Cl-].[Cl-].
What is the InChIKey of [(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride?
The InChIKey is QKWGUPFPCRKKMQ-USPAICOZSA-N. The full InChI is InChI=1S/C8H16N2O4S2.2ClH/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2;;/h5-6H,3-4,9-10H2,1-2H3;2*1H/t5-,6-;;/m0../s1.
What are the key properties of [(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride?
[(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride has a molecular weight of 341.28 g/mol, XLogP of -8.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[[(2R)-2-azaniumyl-3-methoxy-3-oxopropyl]disulfanyl]-1-methoxy-1-oxopropan-2-yl]azanium dichloride is sourced from PubChem (CID 11089122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).