S-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate

C12H18F2N2O4S4 — CID 53380509

IUPACS-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate
SMILESCC(=O)NC(CSSCC(NC(C)=O)C(=O)SCF)C(=O)SCF
InChIInChI=1S/C12H18F2N2O4S4/c1-7(17)15-9(11(19)21-5-13)3-23-24-4-10(16-8(2)18)12(20)22-6-14/h9-10H,3-6H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyXEGKDXHFNJQVNY-UHFFFAOYSA-N
MW420.55 g/mol
LogP1.75
Rot. Bonds11

About S-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate

S-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate (PubChem CID 53380509) has the molecular formula C12H18F2N2O4S4 and a molecular weight of 420.55 g/mol. Its IUPAC name is S-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate.

Molecular Properties

Compound NameS-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate
PubChem CID53380509
Molecular FormulaC12H18F2N2O4S4
Molecular Weight420.55 g/mol
Exact Mass420.01
IUPAC NameS-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate
SMILESCC(=O)NC(CSSCC(NC(C)=O)C(=O)SCF)C(=O)SCF
InChIInChI=1S/C12H18F2N2O4S4/c1-7(17)15-9(11(19)21-5-13)3-23-24-4-10(16-8(2)18)12(20)22-6-14/h9-10H,3-6H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyXEGKDXHFNJQVNY-UHFFFAOYSA-N
XLogP1.75
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate with MolForge

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Related Compounds

(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
methyl (2R)-2-acetamido-3-[(2-acetamido-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 54565842
CID 170171957
CID 170171957
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482
[2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium
CID 163533382
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818
methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate
CID 155380964
2-acetamido-3-(2-methylpropanoylsulfanyl)propanoic acid
CID 58429801
2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 174450723
(2R)-2-acetamido-3-(2-methylprop-2-enoylsulfanyl)propanoic acid
CID 139441407
S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate
CID 21122768

Frequently Asked Questions

What is the IUPAC name of S-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate?
The IUPAC name of S-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate (CID 53380509) is S-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate.
What is the SMILES notation for S-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate?
The canonical SMILES for S-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate is CC(=O)NC(CSSCC(NC(C)=O)C(=O)SCF)C(=O)SCF.
What is the InChIKey of S-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate?
The InChIKey is XEGKDXHFNJQVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O4S4/c1-7(17)15-9(11(19)21-5-13)3-23-24-4-10(16-8(2)18)12(20)22-6-14/h9-10H,3-6H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of S-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate?
S-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate has a molecular weight of 420.55 g/mol, XLogP of 1.75, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(fluoromethyl) 2-acetamido-3-[[2-acetamido-3-(fluoromethylsulfanyl)-3-oxopropyl]disulfanyl]propanethioate is sourced from PubChem (CID 53380509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).