4-[[3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C12H14F6N2O6S2 — CID 10204825

IUPAC4-[[3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESO=C(O)C(CCSSCCC(NC(=O)C(F)(F)F)C(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C12H14F6N2O6S2/c13-11(14,15)9(25)19-5(7(21)22)1-3-27-28-4-2-6(8(23)24)20-10(26)12(16,17)18/h5-6H,1-4H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)
InChIKeyYAJJPBDKGWHGFJ-UHFFFAOYSA-N
MW460.37 g/mol
LogP1.41
Rot. Bonds11

About 4-[[3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid

4-[[3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 10204825) has the molecular formula C12H14F6N2O6S2 and a molecular weight of 460.37 g/mol. Its IUPAC name is 4-[[3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[[3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID10204825
Molecular FormulaC12H14F6N2O6S2
Molecular Weight460.37 g/mol
Exact Mass460.02
IUPAC Name4-[[3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESO=C(O)C(CCSSCCC(NC(=O)C(F)(F)F)C(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C12H14F6N2O6S2/c13-11(14,15)9(25)19-5(7(21)22)1-3-27-28-4-2-6(8(23)24)20-10(26)12(16,17)18/h5-6H,1-4H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24)
InChIKeyYAJJPBDKGWHGFJ-UHFFFAOYSA-N
XLogP1.41
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 4-[[3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 10204825) is 4-[[3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 4-[[3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 4-[[3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is O=C(O)C(CCSSCCC(NC(=O)C(F)(F)F)C(=O)O)NC(=O)C(F)(F)F.
What is the InChIKey of 4-[[3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is YAJJPBDKGWHGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6N2O6S2/c13-11(14,15)9(25)19-5(7(21)22)1-3-27-28-4-2-6(8(23)24)20-10(26)12(16,17)18/h5-6H,1-4H2,(H,19,25)(H,20,26)(H,21,22)(H,23,24).
What are the key properties of 4-[[3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
4-[[3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 460.37 g/mol, XLogP of 1.41, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 10204825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).