2-[(2-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C10H16F3NO3S — CID 79258378

IUPAC2-[(2-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCCSCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H16F3NO3S/c1-2-3-4-18-6-8(15)14(5-9(16)17)7-10(11,12)13/h2-7H2,1H3,(H,16,17)
InChIKeyNKAQYHCAWFKWJP-UHFFFAOYSA-N
MW287.30 g/mol
LogP2.00
Rot. Bonds8

About 2-[(2-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258378) has the molecular formula C10H16F3NO3S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-[(2-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258378
Molecular FormulaC10H16F3NO3S
Molecular Weight287.30 g/mol
Exact Mass287.08
IUPAC Name2-[(2-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCCSCC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H16F3NO3S/c1-2-3-4-18-6-8(15)14(5-9(16)17)7-10(11,12)13/h2-7H2,1H3,(H,16,17)
InChIKeyNKAQYHCAWFKWJP-UHFFFAOYSA-N
XLogP2.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258378) is 2-[(2-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid is CCCCSCC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(2-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is NKAQYHCAWFKWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3S/c1-2-3-4-18-6-8(15)14(5-9(16)17)7-10(11,12)13/h2-7H2,1H3,(H,16,17).
What are the key properties of 2-[(2-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 287.30 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butylsulfanylacetyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).