2,2-difluoro-3-[2-(methyldisulfanyl)ethylamino]propanoic acid

C6H11F2NO2S2 — CID 165466603

IUPAC2,2-difluoro-3-[2-(methyldisulfanyl)ethylamino]propanoic acid
SMILESCSSCCNCC(F)(F)C(=O)O
InChIInChI=1S/C6H11F2NO2S2/c1-12-13-3-2-9-4-6(7,8)5(10)11/h9H,2-4H2,1H3,(H,10,11)
InChIKeyKQMMUNPILBTQPZ-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.31
Rot. Bonds7

About 2,2-difluoro-3-[2-(methyldisulfanyl)ethylamino]propanoic acid

2,2-difluoro-3-[2-(methyldisulfanyl)ethylamino]propanoic acid (PubChem CID 165466603) has the molecular formula C6H11F2NO2S2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2,2-difluoro-3-[2-(methyldisulfanyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-[2-(methyldisulfanyl)ethylamino]propanoic acid
PubChem CID165466603
Molecular FormulaC6H11F2NO2S2
Molecular Weight231.29 g/mol
Exact Mass231.02
IUPAC Name2,2-difluoro-3-[2-(methyldisulfanyl)ethylamino]propanoic acid
SMILESCSSCCNCC(F)(F)C(=O)O
InChIInChI=1S/C6H11F2NO2S2/c1-12-13-3-2-9-4-6(7,8)5(10)11/h9H,2-4H2,1H3,(H,10,11)
InChIKeyKQMMUNPILBTQPZ-UHFFFAOYSA-N
XLogP1.31
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[2-(methyldisulfanyl)ethylamino]propanoic acid?
The IUPAC name of 2,2-difluoro-3-[2-(methyldisulfanyl)ethylamino]propanoic acid (CID 165466603) is 2,2-difluoro-3-[2-(methyldisulfanyl)ethylamino]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-[2-(methyldisulfanyl)ethylamino]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-[2-(methyldisulfanyl)ethylamino]propanoic acid is CSSCCNCC(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-[2-(methyldisulfanyl)ethylamino]propanoic acid?
The InChIKey is KQMMUNPILBTQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO2S2/c1-12-13-3-2-9-4-6(7,8)5(10)11/h9H,2-4H2,1H3,(H,10,11).
What are the key properties of 2,2-difluoro-3-[2-(methyldisulfanyl)ethylamino]propanoic acid?
2,2-difluoro-3-[2-(methyldisulfanyl)ethylamino]propanoic acid has a molecular weight of 231.29 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[2-(methyldisulfanyl)ethylamino]propanoic acid is sourced from PubChem (CID 165466603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).