3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid

C10H14F5NO2S — CID 91276530

IUPAC3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid
SMILESO=C(O)C(CSCC1CC1)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F5NO2S/c11-9(12,10(13,14)15)5-16-7(8(17)18)4-19-3-6-1-2-6/h6-7,16H,1-5H2,(H,17,18)
InChIKeyAKJJVSWSOMCLNT-UHFFFAOYSA-N
MW307.28 g/mol
LogP2.37
Rot. Bonds8

About 3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid

3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid (PubChem CID 91276530) has the molecular formula C10H14F5NO2S and a molecular weight of 307.28 g/mol. Its IUPAC name is 3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid.

Molecular Properties

Compound Name3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid
PubChem CID91276530
Molecular FormulaC10H14F5NO2S
Molecular Weight307.28 g/mol
Exact Mass307.07
IUPAC Name3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid
SMILESO=C(O)C(CSCC1CC1)NCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H14F5NO2S/c11-9(12,10(13,14)15)5-16-7(8(17)18)4-19-3-6-1-2-6/h6-7,16H,1-5H2,(H,17,18)
InChIKeyAKJJVSWSOMCLNT-UHFFFAOYSA-N
XLogP2.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid?
The IUPAC name of 3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid (CID 91276530) is 3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid.
What is the SMILES notation for 3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid?
The canonical SMILES for 3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid is O=C(O)C(CSCC1CC1)NCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid?
The InChIKey is AKJJVSWSOMCLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F5NO2S/c11-9(12,10(13,14)15)5-16-7(8(17)18)4-19-3-6-1-2-6/h6-7,16H,1-5H2,(H,17,18).
What are the key properties of 3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid?
3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid has a molecular weight of 307.28 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylsulfanyl)-2-(2,2,3,3,3-pentafluoropropylamino)propanoic acid is sourced from PubChem (CID 91276530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).