3-[ethyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]-2-methylpropanoic acid

C10H17F3N2O3S — CID 106431488

IUPAC3-[ethyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-3-15(6-7(2)8(16)17)9(18)14-4-5-19-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyPQYLEKVERIHPSZ-UHFFFAOYSA-N
MW302.32 g/mol
LogP1.99
Rot. Bonds7

About 3-[ethyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]-2-methylpropanoic acid

3-[ethyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]-2-methylpropanoic acid (PubChem CID 106431488) has the molecular formula C10H17F3N2O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is 3-[ethyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
PubChem CID106431488
Molecular FormulaC10H17F3N2O3S
Molecular Weight302.32 g/mol
Exact Mass302.09
IUPAC Name3-[ethyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)NCCSC(F)(F)F
InChIInChI=1S/C10H17F3N2O3S/c1-3-15(6-7(2)8(16)17)9(18)14-4-5-19-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyPQYLEKVERIHPSZ-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[Ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62668668
2-Methyl-3-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 62669036
2-Methyl-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 62669037
2-Methyl-3-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 62671162
3-[Ethyl(2,2,2-trifluoroethylcarbamoyl)amino]-2-methylpropanoic acid
CID 62853731
2-Methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid
CID 63227910
3-[Ethyl(3,3,3-trifluoropropylcarbamoyl)amino]-2-methylpropanoic acid
CID 63228000
2-Methyl-3-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid
CID 65538136
2-[(2-Methyl-3-methylsulfanylpropyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266593
2-[[2-(Dimethylcarbamoylamino)ethylamino]methyl]-3,3,3-trifluoropropanoic acid
CID 103262391
2-Methyl-2-[[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]methyl]butanoic acid
CID 106431363
2-Methyl-3-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]butanoic acid
CID 106431364

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]-2-methylpropanoic acid (CID 106431488) is 3-[ethyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)NCCSC(F)(F)F.
What is the InChIKey of 3-[ethyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
The InChIKey is PQYLEKVERIHPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3S/c1-3-15(6-7(2)8(16)17)9(18)14-4-5-19-10(11,12)13/h7H,3-6H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[ethyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]-2-methylpropanoic acid?
3-[ethyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]-2-methylpropanoic acid has a molecular weight of 302.32 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 106431488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).