3-[cyclopropyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid

C10H16F3NO4S — CID 83068100

IUPAC3-[cyclopropyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
SMILESO=C(O)CCN(C1CC1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H16F3NO4S/c11-10(12,13)5-1-7-19(17,18)14(8-2-3-8)6-4-9(15)16/h8H,1-7H2,(H,15,16)
InChIKeyCYAHBJNJYWLPLV-UHFFFAOYSA-N
MW303.30 g/mol
LogP1.60
Rot. Bonds8

About 3-[cyclopropyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid

3-[cyclopropyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid (PubChem CID 83068100) has the molecular formula C10H16F3NO4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 3-[cyclopropyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
PubChem CID83068100
Molecular FormulaC10H16F3NO4S
Molecular Weight303.30 g/mol
Exact Mass303.08
IUPAC Name3-[cyclopropyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid
SMILESO=C(O)CCN(C1CC1)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H16F3NO4S/c11-10(12,13)5-1-7-19(17,18)14(8-2-3-8)6-4-9(15)16/h8H,1-7H2,(H,15,16)
InChIKeyCYAHBJNJYWLPLV-UHFFFAOYSA-N
XLogP1.60
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid (CID 83068100) is 3-[cyclopropyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid is O=C(O)CCN(C1CC1)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of 3-[cyclopropyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
The InChIKey is CYAHBJNJYWLPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4S/c11-10(12,13)5-1-7-19(17,18)14(8-2-3-8)6-4-9(15)16/h8H,1-7H2,(H,15,16).
What are the key properties of 3-[cyclopropyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid?
3-[cyclopropyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid has a molecular weight of 303.30 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(4,4,4-trifluorobutylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 83068100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).