2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

C10H17F3N2O3S — CID 55010088

IUPAC2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C10H17F3N2O3S/c1-3-15(6-10(11,12)13)9(18)14-7(8(16)17)4-5-19-2/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyGCOZPWBEWNSACO-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.79
Rot. Bonds7

About 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 55010088) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID55010088
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C10H17F3N2O3S/c1-3-15(6-10(11,12)13)9(18)14-7(8(16)17)4-5-19-2/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyGCOZPWBEWNSACO-UHFFFAOYSA-N
XLogP1.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 55010088) is 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is CCN(CC(F)(F)F)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is GCOZPWBEWNSACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-3-15(6-10(11,12)13)9(18)14-7(8(16)17)4-5-19-2/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 302.32 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 55010088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).